Table 7. Single gas (CO2 or H2) adsorption performance of MXene structures having short interlayer distance at 35ºC and 0.1, 1, and 10 bar.

MXene CO2/H2 Selectivity %R APS
10 bar PSA VSA PSA VSA
(CrV)3C2 7.81 92.03 90.28 5.271 0.316
(Mo0.66Y0.33)2CO2 4.69 91.01 90.10 1.405 0.112
(TiV)3C2 7.48 91.49 90.15 5.170 0.374
(TiV)C(OH)2 7.42 90.79 90.04 4.699 0.390
(TiV)CF2 4.15 91.31 90.16 1.770 0.129
(TiV)CO2 4.66 91.17 90.14 2.096 0.161
(W0.66Y0.33)2CO2 16.93 84.97 89.91 6.868 1.639
Cr2C 3.21 91.00 90.04 1.504 0.118
Cr2C(OH)2 6.76 90.35 90.05 3.541 0.329
Cr2CBr2 16.71 84.94 90.57 18.950 4.461
Cr2CCl2 15.48 89.42 90.44 23.330 2.570
Cr2CF2 3.52 90.89 90.08 1.108 0.091
Cr2CFCl 6.26 91.75 90.29 3.426 0.223
Cr2CH2 2.52 90.20 90.02 0.585 0.055
Cr2CO2 6.78 91.59 90.18 3.692 0.250
Cr2CS2 16.82 65.67 90.49 23.415 36.598
Cr2HfCN 13.93 93.81 90.45 11.303 0.421
Cr2HfCNO2 16.43 86.30 90.45 9.822 1.890
Cr2MoCN 13.97 93.92 90.43 15.787 0.548
Cr2MoCNO2 15.97 87.84 90.52 12.760 1.895
Cr2N 2.37 90.66 90.17 0.639 0.054
Cr2N(OH)2 6.22 90.37 90.06 2.881 0.266
Cr2Nb2C3 8.02 92.89 90.28 4.024 0.196
Cr2NbCN 14.00 93.95 90.43 16.187 0.566
Cr2NbCNO2 15.95 87.69 90.54 12.960 1.986
Cr2NF2 3.06 90.62 90.00 0.739 0.064
Cr2NH2 2.81 90.22 89.97 0.650 0.062
Cr2NO2 4.09 91.01 90.21 1.463 0.115
Cr2Ta2C3 6.46 92.27 90.19 0.024 0.001
Cr2TaC2 3.15 90.90 90.03 0.009 0.001
Cr2TaCN 14.52 93.94 90.49 0.210 0.007
Cr2TaCNO2 16.10 87.39 90.43 0.183 0.030
Cr2Ti2C3 9.64 93.36 90.31 8.075 0.338
Cr2TiC2 3.83 91.19 90.11 1.266 0.095
Cr2TiC2(OH)2 14.39 85.57 90.00 9.712 2.055
Cr2TiC2F2 15.46 91.63 90.44 16.875 1.133
Cr2TiC2O2 13.29 90.03 90.37 10.994 1.081
Cr2TiCN 14.42 94.07 90.43 22.094 0.728
Cr2TiCNO2 16.08 88.36 90.45 16.010 2.187
Cr2V2C3 10.23 93.49 90.37 8.747 0.352
Cr2VC2 3.81 91.16 89.99 1.229 0.094
Cr2VCN 14.44 94.09 90.42 21.876 0.729
Cr2VCNO2 16.13 88.47 90.51 15.895 2.080
Cr2ZrCN 14.01 93.83 90.56 15.857 0.569
Cr2ZrCNO2 16.44 86.82 90.49 13.375 2.437
Cr3C2 4.87 91.68 90.18 2.356 0.159
Cr3C2(OH)2 10.11 88.37 89.99 4.617 0.637
Cr3C2F2 5.80 90.40 90.02 1.592 0.145
Cr3C2H2 6.51 90.57 90.16 2.388 0.206
Cr3C2O2 8.01 90.46 90.18 3.385 0.295
Cr3CN 14.02 93.98 90.40 20.156 0.691
Cr3CNO2 16.34 89.55 90.51 17.114 1.828
Cr3N2 3.23 91.01 89.95 0.695 0.056
Cr3N2(OH)2 16.86 78.52 90.12 13.790 6.985
Cr3N2H2 7.52 91.17 90.31 3.386 0.252
Cr3N2O2 9.36 89.92 90.12 3.700 0.369
Cr4C3 5.26 91.70 90.23 2.249 0.152
Cr4C3(OH)2 9.15 89.71 90.16 3.456 0.365
Cr4C3F2 4.94 90.73 90.05 1.089 0.092
Cr4C3H2 5.74 90.86 90.10 1.570 0.128
Cr4C3O2 7.37 90.92 90.23 2.496 0.206
Cr4N3 3.04 90.84 90.11 0.682 0.056
Cr4N3(OH)2 7.87 89.77 90.08 2.405 0.246
Cr4N3F2 4.12 90.57 90.11 0.707 0.062
Cr4N3H2 4.88 91.06 90.16 1.036 0.079
Cr4N3O2 5.57 90.72 90.03 1.330 0.112
CrMoCF2 4.17 91.27 90.09 1.343 0.100
CrWCF2 4.77 91.49 90.09 1.221 0.088
Hf2C 3.12 91.01 90.13 0.542 0.043
Hf2C(OH)2 6.06 89.86 89.99 1.073 0.108
Hf2CF2 3.72 90.62 90.05 0.480 0.041
Hf2CF-(model2) 3.97 90.97 89.96 0.604 0.047
Hf2CF-(model3) 3.42 91.10 90.05 0.668 0.052
Hf2CF-(model4) 3.33 91.01 90.08 0.570 0.045
Hf2CO2 5.36 91.32 90.08 1.148 0.082
Hf2CO-(model2) 4.11 90.46 90.07 0.518 0.046
Hf2CO-(model3) 3.64 91.00 90.16 0.668 0.053
Hf2CO-(model4) 4.00 91.28 90.13 0.857 0.064
Hf2CrCN 10.83 93.27 90.38 4.574 0.197
Hf2CrCNO2 14.58 86.81 90.11 4.499 0.768
Hf2MoCN 10.62 93.10 90.34 3.877 0.174
Hf2MoCNO2 14.94 85.84 90.01 4.124 0.860
Hf2N 2.60 90.79 90.02 0.345 0.028
Hf2N(OH)2 7.19 89.58 89.97 1.294 0.139
Hf2NbCN 10.79 93.18 90.39 4.040 0.180
Hf2NbCNO2 14.85 86.10 90.04 4.164 0.818
Hf2NF2 3.84 90.44 90.03 0.413 0.036
Hf2NF-(model2) 4.97 90.95 89.98 0.744 0.059
Hf2NF-(model4) 5.07 91.66 90.14 1.433 0.097
Hf2NO2 4.65 91.09 90.21 0.818 0.064
Hf2TaCN 11.30 93.24 90.34 0.115 0.005
Hf2TaCNO2 14.83 85.75 90.09 0.114 0.024
Hf2TiCN 10.82 93.23 90.38 4.555 0.202
Hf2TiCNO2 14.82 86.27 90.06 4.554 0.865
Hf2VCN 10.77 93.21 90.48 4.510 0.197
Hf2VCNO2 14.64 86.72 90.10 4.514 0.809
Hf2ZrCN 10.73 93.03 90.36 3.962 0.181
Hf2ZrCNO2 15.06 85.34 90.01 4.186 0.922
Hf3C2 4.69 91.36 90.04 0.774 0.056
Hf3C2(OH)2 7.29 89.04 89.93 0.703 0.083
Hf3C2F2 5.91 90.01 90.07 0.652 0.065
Hf3C2H2 3.06 89.62 90.01 0.104 0.011
Hf3C2O2 8.85 90.05 90.15 1.672 0.163
Hf3CN 4.78 91.39 90.04 0.772 0.055
Hf3CNO2 9.54 90.28 90.12 2.019 0.186
Hf3N2 3.67 90.95 90.12 0.374 0.030
Hf3N2(OH)2 5.71 89.29 90.03 0.317 0.036
Hf3N2F2 5.60 89.73 90.05 0.468 0.050
Hf3N2H2 4.45 89.56 89.92 0.226 0.024
Hf3N2O2 7.64 90.16 90.10 1.192 0.116
Hf4C3 3.65 90.64 90.03 0.308 0.026
Hf4C3(OH)2 6.84 89.49 90.06 0.787 0.086
Hf4C3F2 6.04 90.13 90.11 0.574 0.056
Hf4C3H2 4.11 89.60 90.00 0.166 0.018
Hf4C3O2 9.37 90.62 90.15 1.556 0.133
Hf4N3 3.55 90.96 90.09 0.292 0.023
Hf4N3(OH)2 7.99 88.70 89.90 0.743 0.095
Hf4N3F2 5.23 90.18 90.04 0.393 0.038
Hf4N3H2 3.84 89.68 89.92 0.152 0.016
Hf4N3O2 7.55 90.51 90.15 0.959 0.084
HfCrNO2 4.62 90.93 90.11 0.964 0.077
Mn2C 3.15 90.97 90.04 1.450 0.118
Mn2C(OH)2 6.58 90.47 90.04 3.227 0.283
Mn2CF2 3.49 90.62 90.10 0.939 0.079
Mn2CO2 4.65 91.18 90.03 1.868 0.141
Mn2N 2.31 90.63 90.13 0.556 0.048
Mn2N(OH)2 4.96 90.39 90.05 1.851 0.164
Mn2NF2 2.93 90.55 89.96 0.661 0.057
Mn2NO2 4.17 90.97 90.13 1.394 0.114
Mn3C2 5.06 91.67 90.29 2.383 0.157
Mn3C2(OH)2 10.91 88.09 89.93 5.023 0.684
Mn3C2F2 5.67 90.41 90.05 1.482 0.135
Mn3C2O2 7.87 90.56 90.08 3.147 0.269
Mn3N2 3.23 90.99 90.15 0.980 0.079
Mn3N2(OH)2 10.16 88.35 89.99 3.904 0.560
Mn3N2F2 4.68 90.37 90.14 0.983 0.086
Mn4C3 5.35 91.72 90.20 2.205 0.142
Mn4C3(OH)2 10.55 89.03 89.99 4.067 0.472
Mn4C3F2 5.45 90.57 90.08 1.154 0.100
Mn4C3O2 6.78 90.98 90.20 2.060 0.166
Mn4N3 4.13 91.05 90.05 0.838 0.066
Mn4N3(OH)2 9.75 89.17 90.05 3.242 0.368
Mn4N3O2 5.43 90.73 90.09 1.217 0.103
Mo1.33C 4.86 90.94 90.17 3.371 0.272
Mo2C 3.78 91.23 90.18 1.352 0.100
Mo2C(NCS)2 16.20 32.06 78.98 6.491 71.569
Mo2C(OCN)2 15.88 87.89 90.37 12.903 1.846
Mo2C(OH)2 5.32 90.32 90.19 1.568 0.142
Mo2C(SCN)2 19.27 78.92 89.84 14.834 7.273
Mo2CBr2 16.24 85.45 90.34 13.427 2.964
Mo2CCl2 13.85 89.63 90.28 12.762 1.348
Mo2CF2 3.41 90.78 90.18 0.734 0.061
Mo2CF-(model4) 4.92 91.67 90.28 2.077 0.143
Mo2CO2 6.20 90.96 90.06 1.942 0.158
Mo2CO-(model4) 4.29 91.01 90.18 1.136 0.088
Mo2CrCN 13.05 93.76 90.48 11.257 0.415
Mo2CrCNO2 15.24 88.19 90.51 9.631 1.352
Mo2CS2 17.22 67.12 89.93 16.297 22.584
Mo2Hf2C3O2 9.05 89.89 90.11 1.542 0.157
Mo2HfC2   2.77 90.69 90.08 0.310 0.027
Mo2HfC2O2 9.89 89.31 90.11 2.449 0.278
Mo2HfCN 12.20 93.39 90.45 6.348 0.265
Mo2HfCNO2 16.16 85.82 90.28 7.064 1.435
Mo2N 3.12 90.98 90.17 0.698 0.055
Mo2N(OH)2 11.56 88.10 90.04 4.954 0.701
Mo2Nb2C3   6.55 92.32 90.23 2.059 0.117
Mo2NbC2   3.00 90.78 90.21 0.450 0.037
Mo2NbCN 12.16 93.52 90.45 8.223 0.323
Mo2NbCNO2 15.83 87.16 90.44 8.746 1.512
Mo2NF2 5.16 90.40 90.03 1.015 0.095
Mo2NO2 5.84 90.83 90.12 1.593 0.126
Mo2ScC2   3.09 90.81 90.07 0.570 0.046
Mo2ScC2O2 9.62 89.42 90.10 3.279 0.361
Mo2Ta2C3   5.97 92.02 90.18 0.019 0.001
Mo2TaCN 2.86 90.68 90.14 0.007 0.001
Mo2TaCNO2 12.15 93.50 90.45 0.139 0.006
Mo2TaC2   15.94 86.91 90.33 0.164 0.029
Mo2Ti2C3   7.96 92.87 90.30 3.940 0.194
Mo2Ti2C3(OH)1.5F0.5 12.77 89.14 90.19 5.447 0.625
Mo2Ti2C3O1.5F0.5 8.75 91.07 90.19 2.835 0.219
Mo2Ti2C3O2 9.05 90.24 90.14 2.673 0.249
Mo2TiC2   3.22 90.91 90.10 0.608 0.050
Mo2TiC2(O1.5F0.5) 10.70 85.57 89.95 4.303 0.922
Mo2TiC2(OH)2   13.54 86.45 89.99 6.330 1.211
Mo2TiC2F2 11.71 92.22 90.38 7.739 0.458
Mo2TiC2O2 9.60 89.94 90.10 3.587 0.361
Mo2TiCN 12.75 93.72 90.43 10.811 0.404
Mo2TiCNO2 15.49 87.65 90.37 9.871 1.476
Mo2V2C3   8.04 92.84 90.23 3.883 0.189
Mo2VC2   3.25 90.92 90.21 0.609 0.049
Mo2VCN 12.95 93.76 90.46 11.082 0.407
Mo2VCNO2 15.72 87.98 90.46 9.972 1.441
Mo2Zr2C3O2 9.03 89.76 90.15 2.106 0.216
Mo2ZrC2 2.89 90.74 90.14 0.426 0.035
Mo2ZrC2O2 9.94 90.14 90.18 3.556 0.336
Mo2ZrCN 12.12 93.43 90.48 8.139 0.331
Mo2ZrCNO2 16.13 86.41 90.33 8.881 1.641
Mo3C2 6.47 91.98 90.23 2.138 0.131
Mo3C2(OH)2 3.24 89.46 89.88 0.104 0.012
Mo3C2F2 8.15 89.23 89.96 1.419 0.158
Mo3C2H2   8.52 89.85 90.02 2.363 0.236
Mo3C2O2 11.88 88.63 90.13 4.178 0.537
Mo3CN 7.63 92.46 90.31 3.402 0.186
Mo3N2 4.40 91.22 90.18 0.800 0.059
Mo3N2(OH)2 0.62 89.65 89.87 0.002 0.000
Mo3N2F2 7.79 89.20 89.96 1.088 0.125
Mo3N2H2 5.62 90.58 90.04 1.056 0.089
Mo3N2O2 10.66 88.48 89.96 2.583 0.334
Mo4C3 6.83 92.42 90.26 2.313 0.126
Mo4C3(OH)2 9.29 88.62 90.01 1.990 0.258
Mo4C3F2 5.63 90.32 90.11 0.849 0.079
Mo4C3O2 8.40 90.60 90.19 2.021 0.171
Mo4N3 4.10 91.26 90.06 0.674 0.050
Mo4N3(OH)2 6.77 89.68 90.05 1.209 0.128
Mo4N3F2 4.31 90.54 90.03 0.556 0.048
Mo4N3H2 4.58 90.15 90.15 0.424 0.040
Mo4N3O2 5.36 90.97 90.11 0.952 0.075
MoCrC 2.39 90.69 90.15 0.659 0.056
MoCrCO-(model4) 5.12 91.38 90.15 1.920 0.138
MoWC 2.30 90.61 90.06 0.342 0.029
MoWC(NCO)2 14.34 88.87 90.30 8.353 1.019
MoWC(OCN)2 15.83 88.06 90.38 9.974 1.419
MoWC(SCN)2 18.60 79.27 89.86 11.409 5.294
MoWCCl2 15.54 90.04 90.46 13.116 1.264
MoWCF2 1.11 89.97 90.19 0.124 0.013
MoWCO2-(model2) 5.30 91.31 90.15 1.175 0.087
Nb0.4V1.6C 24.39 86.24 89.62 106.738 20.258
Nb0.8V1.2C 9.75 88.73 89.57 15.738 1.958
Nb1.2V0.8C 7.02 91.15 90.18 7.730 0.598
Nb1.33C 36.33 43.31 40.37 94.332 282.018
Nb1.6V0.4C 4.34 90.80 90.22 2.733 0.233
Nb2C 3.40 91.12 89.97 1.169 0.091
Nb2C(OH)2 6.25 89.94 90.03 1.973 0.201
Nb2CF2 3.74 90.66 90.07 0.810 0.069
Nb2CO2 5.13 91.20 90.14 1.697 0.128
Nb2CrCN 13.50 93.89 90.46 12.729 0.447
Nb2CrCNO2 14.85 87.88 90.31 8.491 1.254
Nb2HfCN 13.08 93.62 90.50 7.745 0.302
Nb2HfCNO2 15.24 85.87 90.14 5.939 1.217
Nb2MoCN 13.07 93.77 90.51 10.021 0.368
Nb2MoCNO2 15.26 87.04 90.19 7.513 1.286
Nb2N 2.62 90.81 90.18 0.665 0.056
Nb2N(OH)2   9.36 88.95 90.04 3.535 0.426
Nb2NF2 3.44 90.40 89.94 0.675 0.059
Nb2NH2   3.36 90.12 90.06 0.472 0.046
Nb2NO2 4.46 91.12 90.32 1.302 0.100
Nb2Ta2C3 0.05 91.96 90.22 0.000 0.000
Nb2TaCN 14.15 93.87 90.44 0.196 0.007
Nb2TaCNO2 15.37 86.95 90.26 0.143 0.025
Nb2TiCN 13.07 93.79 90.45 11.934 0.431
Nb2TiCNO2 15.36 87.39 90.30 8.855 1.408
Nb2VCN 12.80 93.82 90.44 11.592 0.426
Nb2VCNO2 14.89 87.85 90.24 8.543 1.260
Nb2W2C3 431.91 92.59 90.27 106.707 5.668
Nb2Zr2C3 9.05 92.11 90.23 2.803 0.170
Nb2ZrCN 13.25 93.67 90.44 10.166 0.390
Nb2ZrCNO2 15.25 86.43 90.22 7.481 1.420
Nb3C2 6.72 91.71 90.12 2.294 0.157
Nb3C2(OH)2 3.31 88.94 89.87 0.672 0.080
Nb3C2F2 8.47 90.12 90.04 1.660 0.161
Nb3C2H2 4.24 89.72 90.04 0.553 0.058
Nb3C2O2 12.80 90.17 90.13 4.229 0.425
Nb3CN 11.98 92.36 90.30 5.427 0.305
Nb3CNO2 15.35 87.20 90.29 7.684 1.233
Nb3N2 2.99 91.08 90.03 0.550 0.042
Nb3N2(OH)2 0.17 89.57 90.50 0.001 0.000
Nb3N2F2 21.90 89.30 89.91 3.185 0.384
Nb3N2H2 7.89 89.85 90.05 1.249 0.133
Nb3N2O2 10.05 89.98 90.11 2.714 0.277
Nb4C3 8.41 91.89 90.27 2.300 0.145
Nb4C3(OH)2 3.74 88.44 90.03 0.646 0.086
Nb4C3F2 8.64 89.78 89.95 1.319 0.139
Nb4C3H2 4.90 89.98 90.04 0.541 0.053
Nb4C3O2 11.71 90.38 90.19 3.040 0.280
Nb4N3 5.81 91.12 90.16 1.011 0.078
Nb4N3(OH)2 4.14 89.06 90.00 0.758 0.090
Nb4N3F2 5.59 90.37 90.18 0.745 0.066
Nb4N3O2 7.56 90.66 90.20 1.566 0.133
Nb5C4(OH)2 0.62 89.51 89.87 0.012 0.001
Nb5C4F2 16.37 89.61 90.02 1.921 0.211
Nb5C4O2 11.26 90.04 90.13 2.276 0.225
NbCrN(NCO)2 43.85 83.46 90.25 38.382 11.045
NbCrN(NCS)2 20.97 18.91 57.93 5.195 101.696
NbCrN(OCN)2 12.28 87.90 90.42 11.823 1.720
NbCrN(SCN)2 15.99 75.64 89.68 13.575 9.499
NbCrNBr2 19.73 82.80 90.71 19.303 5.960
NbCrNCl2 21.71 90.14 90.56 29.312 2.763
NbCrNF2 4.00 91.36 89.94 1.357 0.099
NbMoN(NCO)2 9.51 89.32 90.38 6.948 0.775
NbMoN(NCS)2 21.05 31.46 78.81 8.289 95.243
NbMoN(OCN)2 0.01 89.71 89.28 0.000 0.000
NbMoN(SCN)2 188.75 77.24 89.79 145.420 88.023
NbMoNBr2 20.07 85.51 90.56 17.950 3.868
NbMoNCl2 19.36 90.80 90.45 21.168 1.728
NbMoN(CN)2 7.42 91.68 90.26 3.973 0.258
NbMoNF2 4.95 91.41 90.11 1.525 0.109
NbWN(NCO)2 8.46 89.25 90.30 4.834 0.544
NbWN(NCS)2 21.82 30.80 78.38 6.591 78.174
NbWN(OCN)2 11.01 88.90 90.37 6.787 0.798
NbWN(SCN)2 17.05 78.52 89.95 10.579 5.476
NbWNBr2 19.08 84.28 90.58 13.591 3.541
NbWNCl2 18.19 90.35 90.53 15.047 1.360
NbWN(CN)2 5.59 91.53 90.23 1.712 0.121
NbWNF2 4.45 91.37 90.27 1.028 0.075
Sc2C 7.20 90.48 90.13 2.821 0.244
Sc2C(CN)2 3.26 91.11 90.22 2.039 0.156
Sc2C(NCO)2 14.81 87.51 90.20 15.300 2.396
Sc2C(NCS)2 89.51 38.72 82.88 61.424 495.159
Sc2C(OCI)2 19.16 88.76 90.66 29.748 3.832
Sc2C(OCN)2 16.02 84.34 90.06 16.793 4.342
Sc2C(OH)2 20.44 89.95 90.03 9.019 0.935
Sc2C(SCN)2 15.62 84.93 90.22 19.412 4.615
Sc2CBr2 15.21 88.87 90.32 16.941 2.083
Sc2CCl2 18.94 89.90 90.30 27.684 2.807
Sc2CF2 3.04 90.55 90.00 1.000 0.085
Sc2CF2 -(model2) 5.23 91.35 90.17 2.790 0.205
Sc2CF2 -(model3) 5.41 91.32 90.12 3.240 0.234
Sc2CF2 -(model4) 5.50 91.79 90.16 4.333 0.280
Sc2CO2 -(model3) 4.06 91.28 90.01 2.444 0.184
Sc2CO2 -(model4) 3.30 91.03 90.18 1.551 0.127
Sc2N 2.63 90.39 90.11 0.759 0.066
Sc2N(OH)2 2.64 90.18 89.98 1.133 0.110
Sc2NF2 3.22 90.37 90.28 0.889 0.082
Sc2NF2 -(model3) 6.80 91.51 90.03 4.310 0.302
Sc2NF2 -(model4) 3.55 91.27 90.20 1.736 0.130
Sc2NO2 3.87 90.88 90.10 1.697 0.140
Sc2NO2 -(model2) 4.27 90.91 90.14 1.990 0.159
Sc3C2 3.97 90.81 90.06 1.383 0.113
Sc3C2(OH)2 2.57 89.28 89.89 0.747 0.084
Sc3C2Br2 4.51 89.85 89.91 0.923 0.092
Sc3C2F2 8.71 90.06 89.94 2.421 0.241
Sc3C2O2 9.55 91.03 90.23 4.837 0.384
Sc3N2 2.57 90.56 90.06 0.572 0.050
Sc3N2(OH)2 2.98 89.18 90.00 0.826 0.096
Sc3N2F2 5.85 90.07 90.12 1.343 0.129
Sc3N2O2 7.33 90.43 90.06 2.701 0.242
Sc4C3 5.31 90.87 90.19 1.804 0.148
Sc4C3(OH)2 2.63 88.97 89.96 0.643 0.077
Sc4C3F2 7.14 90.15 90.03 1.748 0.168
Sc4C3O2 8.89 90.46 90.08 3.496 0.307
Sc4N3 3.42 90.59 90.06 0.612 0.055
Sc4N3(OH)2 3.62 88.92 89.99 0.968 0.120
Sc4N3F2 5.24 90.28 90.03 1.024 0.092
Sc4N3O2 6.79 90.49 90.07 2.024 0.176
ScCrC(OCN)2 24.07 88.25 90.39 28.707 3.907
ScCrC(OH)2 8.22 90.60 90.19 5.351 0.460
ScCrCF2 5.01 91.22 90.16 2.125 0.162
ScHfN(SCN)2 7.76 82.70 89.92 5.654 1.867
ScHfNO2 5.68 91.09 90.12 1.383 0.106
ScNbCO2 6.37 91.01 90.12 2.319 0.185
ScTaCO2 0.05 91.24 90.07 0.000 0.000
ScTiNO2 449.80 91.06 89.90 186.389 14.504
ScVCO2 4.46 90.90 90.19 1.900 0.152
ScYC(CN)2 4.70 90.73 90.17 2.252 0.194
ScYC(NCO)2 9.98 90.17 90.30 8.345 0.794
ScYC(NCS)2 19.94 56.56 87.63 17.841 52.008
ScYC(OCI)2 14.14 91.43 90.29 15.207 1.080
ScYC(OCN)2 11.30 89.60 90.25 10.531 1.126
ScYC(OH)2 6.16 90.16 90.09 2.586 0.246
ScYC(SCN)2 15.62 84.57 89.98 16.446 4.157
ScYCBr2 16.25 87.89 90.24 15.425 2.361
ScYCCl2 15.72 90.81 90.34 16.382 1.358
ScYCF2 4.09 91.10 90.05 1.585 0.123
ScZrN(SCN)2 11.37 81.05 89.96 11.131 4.471
ScZrNO2 6.44 91.17 90.15 2.398 0.180
Ta2C 0.03 91.41 90.13 0.000 0.000
Ta2C(OH)2 4.95 89.17 90.05 0.013 0.002
Ta2CF2 5.17 90.71 90.02 0.008 0.001
Ta2CO2 5.93 91.23 90.18 0.014 0.001
Ta2CrCN 12.35 93.73 90.40 0.076 0.003
Ta2CrCNO2 14.54 87.59 90.19 0.062 0.010
Ta2HfCN 12.37 93.44 90.44 0.071 0.003
Ta2HfCNO2 15.25 85.69 89.99 0.062 0.013
Ta2MoCN 12.29 93.60 90.44 0.073 0.003
Ta2MoCNO2 14.59 86.63 90.10 0.061 0.011
Ta2N 4.05 91.05 90.13 0.007 0.001
Ta2N(OH)2 5.20 88.57 90.06 0.014 0.002
Ta2NbCN 12.15 93.61 90.36 0.071 0.003
Ta2NbCNO2 14.63 87.04 90.16 0.062 0.010
Ta2NF2 5.54 90.35 90.09 0.008 0.001
Ta2NH2 3.02 90.13 90.03 0.002 0.000
Ta2NO2 5.24 91.17 90.22 0.011 0.001
Ta2TiCN 12.06 93.59 90.43 0.071 0.003
Ta2TiCNO2 14.63 87.10 90.15 0.062 0.011
Ta2VCN 11.94 93.62 90.38 0.071 0.003
Ta2VCNO2 14.69 87.60 90.24 0.062 0.009
Ta2ZrCN 12.20 93.48 90.42 0.070 0.003
Ta2ZrCNO2 15.10 86.35 90.08 0.063 0.012
Ta3C2 5.71 92.16 90.26 0.014 0.001
Ta3C2(OH)2 2.43 89.14 89.82 0.002 0.000
Ta3C2F2 11.63 89.50 89.97 0.015 0.002
Ta3C2H2 3.30 89.68 89.77 0.002 0.000
Ta3C2O2 16.99 90.14 90.19 0.038 0.004
Ta3CN 7.98 91.67 90.14 0.015 0.001
Ta3CNO2 15.06 86.32 90.21 0.042 0.008
Ta3N2 3.91 91.34 90.15 0.005 0.000
Ta3N2(OH)2 0.03 89.62 90.76 0.000 0.000
Ta3N2F2 37.83 89.18 89.97 0.036 0.004
Ta3N2H2 5.24 89.67 89.88 0.003 0.000
Ta3N2O2 13.66 89.72 90.09 0.026 0.003
Ta4C3 9.46 92.48 90.29 0.019 0.001
Ta4C3(OH)2 4.98 87.88 89.95 0.007 0.001
Ta4C3F2 8.96 89.72 90.07 0.010 0.001
Ta4C3H2 3.89 89.83 90.05 0.002 0.000
Ta4C3O2 14.63 90.73 90.17 0.027 0.002
Ta4N3 6.16 91.46 90.11 0.007 0.001
Ta4N3(OH)2 4.71 89.02 89.97 0.006 0.001
Ta4N3F2 5.85 90.36 90.12 0.005 0.000
Ta4N3H2 2.94 90.01 89.94 0.002 0.000
Ta4N3O2 11.79 90.78 90.27 0.017 0.001
TaCrN(OCN)2 65.21 88.70 90.36 0.808 0.104
TaCrN(SCN)2 19.10 79.15 89.95 0.265 0.123
TaCrNBr2 20.49 81.28 90.45 0.333 0.126
TaCrNCl2 14.95 88.61 90.48 0.231 0.029
TaCrNF2 3.53 91.18 90.10 0.013 0.001
TaMoN(NCO)2 12.38 89.71 90.22 0.134 0.014
TaMoN(NCS)2 23.68 37.39 82.53 0.196 1.621
TaMoN(SCN)2 10.08 83.91 89.91 0.115 0.031
TaMoNBr2 29.87 85.82 90.44 0.511 0.104
TaMoNCl2 13.56 90.45 90.43 0.202 0.018
TaMoNF2 3.79 91.30 90.13 0.016 0.001
TaWN(CN)2 5.76 91.13 90.25 0.032 0.002
TaWN(NCO)2 11.66 89.76 90.24 0.127 0.013
TaWNBr2 21.41 85.18 90.51 0.368 0.086
TaWNCl2 14.36 89.08 90.48 0.222 0.026
Ti0.4Nb1.6C 969.86 92.16 90.23 1005.991 58.852
Ti0.8Nb1.2C 18.11 94.07 90.43 39.041 1.310
Ti1.2Nb0.8C 27.60 90.09 90.54 82.895 8.132
Ti1.5Nb0.5C 6.20 90.55 90.10 4.620 0.405
Ti1.6Nb0.4C 7.44 88.42 89.80 9.127 1.258
Ti10C9F2 1.14 87.20 89.84 0.243 0.041
Ti10N9F2 8.73 89.29 90.08 1.226 0.134
Ti2C 28.08 90.63 90.22 11.330 0.953
Ti2C(OH)2 3.26 90.11 90.04 1.761 0.177
Ti2CCI2 2.84 90.44 89.94 0.632 0.055
Ti2CF2 4.09 90.56 90.06 1.215 0.106
Ti2CF2-(model2) 8.02 91.98 90.25 5.648 0.351
Ti2CF2-(model3) 6.55 91.90 90.21 5.009 0.320
Ti2CF2-(model4) 9.86 92.80 90.31 12.884 0.639
Ti2CO0.11F1.89 2.87 91.27 90.08 1.237 0.093
Ti2CO0.44F1.56 5.06 91.38 90.11 2.448 0.176
Ti2CO0.67F1.33 5.11 91.43 90.21 2.507 0.178
Ti2CO0.89F1.11 5.58 91.57 90.07 2.997 0.214
Ti2CO1.33F0.67 5.50 91.45 90.14 2.900 0.206
Ti2CO2 4.58 91.12 90.00 2.040 0.158
Ti2CO2-(model2) 5.42 91.49 90.14 2.959 0.217
Ti2CO2-(model3) 6.18 91.53 90.17 3.829 0.265
Ti2CrCN 15.01 94.15 90.45 25.055 0.803
Ti2CrCNO2 15.53 88.33 90.53 14.964 2.087
Ti2HfCN 15.36 94.00 90.54 14.704 0.509
Ti2HfCNO2 16.42 85.95 90.37 9.573 1.947
Ti2MoCN 15.19 94.06 90.54 19.849 0.670
Ti2MoCNO2 15.61 87.33 90.44 12.159 1.990
Ti2N 2.32 90.46 90.17 0.664 0.060
Ti2N(OH)2 3.34 90.20 90.08 1.611 0.150
Ti2Nb2C3 6.03 92.58 90.26 2.880 0.155
Ti2NbC2 3.84 90.94 90.02 0.945 0.076
Ti2NbCN 15.51 94.12 90.53 21.150 0.693
Ti2NbCNO2 16.17 87.31 90.45 12.769 2.062
Ti2NF2 3.41 90.51 90.03 0.881 0.078
Ti2NF2-(model2) 8.18 92.12 90.18 5.755 0.348
Ti2NO2 3.45 90.78 90.23 1.296 0.109
Ti2NO2-(model4) 10.47 91.86 90.20 10.152 0.646
Ti2NS2 1.37 90.43 90.01 0.312 0.028
Ti2Ta2C3 0.06 92.47 90.21 0.000 0.000
Ti2TaC2 5.28 90.86 90.10 0.015 0.001
Ti2TaCN 16.19 94.16 90.54 0.277 0.009
Ti2TaCNO2 16.30 86.94 90.46 0.175 0.029
Ti2VC2 368.20 91.11 90.19 124.117 9.509
Ti2VCN 14.87 94.16 90.52 24.764 0.812
Ti2VCNO2 15.57 88.02 90.48 14.956 2.192
Ti2ZrCN 15.42 94.02 90.49 20.638 0.691
Ti2ZrCNO2 16.56 86.44 90.50 13.053 2.379
Ti3C2 4.14 91.21 90.08 1.582 0.120
Ti3C2(O0.13F0.83(OH)1.04) 8.24 84.81 89.83 6.505 1.600
Ti3C2(O0.1F1.1(OH)0.8) 18.55 83.72 89.94 16.619 4.623
Ti3C2(O0.7F1.3) 10.29 90.69 90.05 5.608 0.473
Ti3C2(OH)2 8.81 88.11 89.88 4.187 0.606
Ti3C2Br2 5.79 89.79 90.04 1.365 0.142
Ti3C2CI2 7.69 90.29 89.87 1.877 0.170
Ti3C2F2 6.70 90.29 90.10 1.880 0.166
Ti3C2O2 8.39 90.27 90.18 3.638 0.334
Ti3C2Se2 2.02 89.72 90.04 0.235 0.024
Ti3C2Te2 2.68 89.57 89.95 0.184 0.020
Ti3CN 61.08 93.13 90.44 67.599 3.153
Ti3CNF2 11.13 90.95 90.54 13.862 1.110
Ti3CNO2 12.90 89.92 90.41 12.423 1.229
Ti3N2(OH)3 5.83 88.49 89.95 2.215 0.291
Ti3N2 6.11 90.70 90.06 1.411 0.116
Ti3N2F2 2.52 90.10 90.16 0.547 0.052
Ti3N2H2 8.07 90.10 90.04 2.899 0.290
Ti3N2O2 6.50 90.40 89.95 2.246 0.209
Ti4C3 5.74 91.11 90.14 1.781 0.137
Ti4C3(OH)2 4.57 88.70 90.02 1.663 0.212
Ti4C3F2 5.67 90.36 90.02 1.285 0.115
Ti4C3H2 7.06 89.67 90.03 2.222 0.234
Ti4C3O2 7.37 90.64 90.13 2.529 0.216
Ti4N3 3.67 90.83 90.08 0.649 0.052
Ti4N3(OH)2 7.74 89.69 90.16 3.953 0.419
Ti4N3F2 4.31 90.39 90.01 0.775 0.069
Ti4N3H2 5.36 90.52 89.97 1.153 0.100
Ti4N3O2 6.14 90.59 90.03 1.588 0.135
Ti5C4 (OH)2 6.83 88.02 89.99 2.073 0.296
Ti5C4F2 7.35 90.04 90.07 1.516 0.153
Ti5C4O2 9.58 90.33 90.06 3.139 0.292
Ti5N4F2 6.11 90.80 90.10 1.416 0.118
Ti6C5F2 9.67 86.99 90.19 3.206 0.552
Ti6N5F2 8.07 89.17 90.12 2.040 0.236
Ti7C6F2 14.24 87.15 90.06 4.845 0.821
Ti7N6F2 9.49 88.47 89.98 2.175 0.289
Ti8C7F2 15.59 85.24 89.91 4.722 1.067
Ti8N7F2 10.55 88.27 90.05 2.144 0.286
Ti9C8F2 12.92 88.02 90.06 2.872 0.418
Ti9N8F2 7.83 89.94 90.13 1.102 0.115
TiCrCO2 24.28 91.20 90.13 10.005 0.752
TiHfCO2 2.89 90.58 90.12 0.735 0.065
TiHfN(NO)2 4.51 90.98 90.16 0.947 0.074
TiMoCO2 5.12 90.95 90.01 1.430 0.115
TiNbC 4.69 90.57 89.98 1.531 0.132
TiVC 2.89 90.51 90.04 1.339 0.120
TiWCO2 0.90 91.07 89.94 0.178 0.014
TiZrCO2 8.58 91.25 90.13 3.616 0.279
V2C 5.27 90.96 90.03 2.281 0.187
V2C(OH)2 3.83 90.29 90.11 2.185 0.206
V2CBr2 1.74 90.32 90.05 0.239 0.022
V2CF(OH) 8.27 91.13 90.01 3.546 0.280
V2CF2 3.34 90.80 90.10 1.038 0.086
V2CO2 5.46 91.28 90.04 2.529 0.190
V2CrCN 15.01 94.18 90.48 24.408 0.778
V2CrCNO2 7.42 92.49 90.20 4.070 0.219
V2HfCN 15.50 94.00 90.48 14.578 0.490
V2HfCNO2 15.70 86.33 90.28 8.060 1.502
V2MoCN 15.36 94.15 90.55 19.959 0.636
V2MoCNO2 15.40 87.59 90.32 10.561 1.633
V2N 3.36 90.57 90.15 0.997 0.087
V2N(OH)2 3.19 90.55 90.00 1.427 0.126
V2Nb2C3 5.87 92.72 90.25 2.854 0.147
V2NbCN 15.69 94.17 90.51 21.095 0.683
V2NbCNO2 15.33 87.55 90.25 10.686 1.630
V2NF2 4.07 90.59 90.19 1.052 0.091
V2NO2 4.49 91.05 90.08 1.682 0.133
V2Ta2C3 0.04 92.21 90.23 0.000 0.000
V2TaC2 11.00 91.86 90.24 0.070 0.004
V2TaCN 16.26 94.17 90.50 0.280 0.009
V2TaCNO2 15.46 87.30 90.33 0.151 0.025
V2Ti2C3 756.95 93.23 90.31 619.047 27.571
V2TiC2 9.30 92.47 90.23 7.704 0.421
V2TiCN 14.77 94.10 90.53 23.729 0.773
V2TiCNO2 15.27 87.83 90.34 12.917 1.871
V2ZrCN 7.07 91.76 90.20 5.131 0.335
V2ZrCNO2 15.53 86.88 90.23 10.842 1.931
V3C2 4.00 91.48 90.16 1.762 0.126
V3C2(OH)2 5.52 86.75 89.82 2.853 0.506
V3C2Br2 3.50 89.90 89.88 0.467 0.047
V3C2CI2 15.41 90.04 90.14 6.267 0.610
V3C2F2 6.35 89.98 90.06 1.885 0.189
V3C2O2 10.90 90.35 90.14 5.009 0.453
V3CN 20.20 93.22 90.35 22.363 0.931
V3CNO2 8.92 89.97 90.43 8.530 0.859
V3N2 3.15 90.82 90.16 0.652 0.053
V3N2(OH)2 12.57 82.77 90.05 9.989 3.271
V3N2F2 6.42 89.77 90.10 1.493 0.157
V3N2H2 6.89 90.06 90.07 2.350 0.231
V3N2O2 7.37 90.28 90.12 2.598 0.238
V4C3 4.67 91.49 90.20 1.643 0.114
V4C3(OH)2 13.34 87.23 89.99 6.036 0.977
V4C3F2 5.76 90.50 90.08 1.363 0.122
V4C3H2 4.60 90.16 90.03 0.814 0.079
V4C3O2 7.60 90.90 90.19 2.724 0.225
V4N3 3.10 90.93 90.12 0.642 0.051
V4N3(OH)2 8.34 89.65 90.14 2.723 0.296
V4N3F2 4.22 90.59 90.05 0.751 0.064
V4N3H2 3.77 90.17 90.00 0.515 0.049
V4N3O2 5.92 90.81 90.05 1.519 0.128
VCrN(NCS)2 14.22 24.11 70.75 5.663 91.493
VCrN(SCN)2 18.49 73.37 89.58 18.045 15.060
VCrNBr2 17.35 78.67 90.62 18.429 9.184
VCrNF2 3.70 90.99 90.06 1.198 0.094
VMoN(NCO)2 14.39 88.90 90.30 12.613 1.538
VMoN(NCS)2 15.05 28.47 76.23 6.101 79.280
VMoN(OCN)2 15.59 88.13 90.34 14.643 2.006
VMoN(SCN)2 18.87 76.61 89.71 16.252 9.946
VMoNBr2 17.14 81.16 90.56 16.114 6.205
VMoNCI2 15.57 88.49 90.48 18.969 2.565
VNbC 2.05 90.52 90.03 0.656 0.059
VNbCF2-(model4) 4.64 91.47 90.24 2.024 0.140
VWN(NCO)2 12.83 89.82 90.19 7.633 0.759
VWN(OCN)2 15.37 88.67 90.36 10.745 1.360
VWNBr2 16.85 84.17 90.54 12.954 3.437
VWNCI2 15.67 88.61 90.50 14.147 1.823
VWNF2 3.86 91.17 89.92 0.794 0.061
W1.33C 32.77 49.87 65.51 47.046 154.489
W1.33C(OH)2 8.32 90.76 90.16 2.972 0.243
W1.33CO2 6.40 91.50 90.33 2.003 0.139
W2C 4.41 91.54 90.16 0.894 0.063
W2C(OH)2 10.53 88.60 90.03 2.525 0.326
W2CCl2 15.80 90.02 90.58 11.203 1.110
W2CF2 5.44 90.34 90.00 0.679 0.062
W2CO2 4.94 91.22 90.04 0.890 0.067
W2Hf2C3O2 9.43 89.79 90.18 1.301 0.133
W2HfC2 3.06 90.79 90.02 0.259 0.021
W2HfC2O2 11.30 88.79 90.04 2.271 0.280
W2N 3.46 91.19 89.81 0.459 0.035
W2N(OH)2 12.36 87.46 89.96 3.165 0.486
W2NF2 5.57 90.28 90.19 0.658 0.061
W2NO2 6.46 90.71 90.07 1.087 0.091
W2Ti2C3O2 9.40 90.12 90.19 1.928 0.187
W2TiC2O2 11.10 89.56 90.18 2.969 0.321
W2Zr2C3O2 9.63 89.65 90.11 1.683 0.181
W2ZrC2 3.18 90.92 89.94 0.330 0.027
W2ZrC2O2 11.79 88.74 90.11 2.905 0.366
W3C2 7.28 92.13 90.23 1.463 0.089
W3C2(OH)2 0.84 89.63 89.52 0.002 0.000
W3C2F2 8.56 89.04 89.94 0.810 0.096
W3C2O2 10.60 88.96 90.06 1.850 0.217
W3N2 5.09 91.26 90.11 0.558 0.041
W3N2(OH)2 0.02 87.50 92.31 0.000 0.000
W3N2F2 7.84 89.26 90.06 0.531 0.058
W3N2O2 11.58 87.98 90.07 1.591 0.236
W4C3 7.35 92.66 90.22 1.488 0.078
W4C3(OH)2 9.41 88.58 90.00 1.146 0.149
W4C3F2 5.60 90.28 90.12 0.477 0.045
W4C3H2 6.36 90.95 90.22 0.701 0.055
W4C3O2 7.43 90.87 90.23 0.990 0.081
W4N3 4.86 91.64 90.17 0.571 0.040
W4N3(OH)2 11.72 89.61 90.16 2.052 0.215
W4N3F2 8.11 92.31 90.33 1.300 0.072
W4N3H2 5.52 91.06 90.10 0.494 0.038
W4N3O2 5.13 90.93 90.18 0.516 0.042
WCrC 2.49 90.65 90.04 0.464 0.039
WCrCO2-(model4) 5.08 91.50 89.99 1.355 0.097
Y2C 2.45 90.72 90.01 0.711 0.060
Y2C(CN)2 8.08 90.69 90.16 4.485 0.380
Y2C(NCO)2 11.88 89.99 90.16 8.749 0.876
Y2C(NCS)2 23.56 81.62 89.99 19.382 7.114
Y2C(OCI)2 14.35 89.25 90.38 13.156 1.450
Y2C(OCN)2 12.87 90.35 90.17 10.163 0.918
Y2C(OH)2 4.34 89.97 90.13 1.111 0.111
Y2C(SCN)2 20.42 85.66 90.08 20.129 4.321
Y2CBr2 13.02 89.61 90.24 10.036 1.052
Y2CCl2 11.40 90.25 90.26 10.171 0.940
Y2CF2 3.97 90.77 89.97 1.152 0.095
Y2CO2 6.59 91.52 90.22 3.588 0.253
Y2N 2.21 90.57 89.96 0.520 0.046
Y2N(OH)2 4.57 89.97 90.01 1.160 0.115
Y2NF2 3.61 90.52 90.10 0.842 0.074
Y2NO2 5.69 91.41 90.03 2.628 0.187
Y3C2 4.38 90.62 90.03 1.002 0.084
Y3C2(OH)2 2.28 89.59 89.85 0.077 0.008
Y3C2F2 7.26 89.88 89.98 1.766 0.176
Y3C2O2 10.14 89.03 89.86 2.539 0.310
Y3N2 3.74 90.52 90.02 0.683 0.059
Y3N2(OH)2 9.15 88.61 89.84 2.306 0.296
Y3N2F2 7.78 89.75 90.07 2.040 0.214
Y3N2O2 8.71 89.23 90.04 1.984 0.236
Y4C3 4.17 90.90 90.13 0.955 0.076
Y4C3(OH)2 2.00 89.43 90.11 0.051 0.006
Y4C3F2 8.16 89.91 90.06 1.882 0.187
Y4C3O2 13.24 90.29 90.28 6.201 0.581
Y4N3 2.95 90.77 90.05 0.484 0.041
Y4N3(OH)2 6.74 89.16 90.04 1.200 0.137
Y4N3F2 6.61 91.17 90.16 1.705 0.131
Y4N3O2 6.93 90.47 90.06 1.583 0.140
YCrC(NCO)2 12.90 89.56 90.16 10.579 1.114
YCrC(NCS)2 18.00 44.51 85.14 12.134 68.444
YCrC(OCN)2 14.65 88.86 90.33 13.666 1.713
YCrC(OH)2 7.54 90.18 90.03 3.551 0.339
YCrCBr2 15.94 87.30 90.46 15.920 2.563
YCrCCl2 13.44 90.54 90.40 15.871 1.384
YCrCF2 5.09 91.42 90.17 2.019 0.143
YHfN(SCN)2 18.34 85.07 90.17 13.976 3.181
YHfNO2 4.79 90.83 90.10 0.981 0.079
YMoN(NO)2 3.87 90.88 90.08 0.979 0.080
YNbCO2 4.75 90.98 90.17 1.594 0.123
YTaCO2 4.69 90.88 90.15 0.020 0.002
YTiN(NO)2 4.66 91.04 90.18 1.677 0.132
YTiNO2 4.58 90.97 90.01 1.489 0.120
YVCO2 4.49 90.90 90.16 1.697 0.135
YVNF2 4.41 90.82 90.27 1.331 0.109
YZrNO2 4.98 90.87 90.09 1.455 0.118
Zr2C 2.91 90.95 90.07 0.923 0.073
Zr2C(OH)2 5.59 89.95 89.93 1.597 0.158
Zr2CF2 3.64 90.59 90.18 0.812 0.071
Zr2CF2-(model2) 4.43 91.17 90.23 1.281 0.098
Zr2CF2-(model3) 3.91 91.23 90.15 1.471 0.110
Zr2CO2 5.27 91.20 90.14 1.937 0.139
Zr2CrCN 11.82 93.55 90.43 9.393 0.364
Zr2CrCNO2 14.80 87.22 90.18 7.835 1.276
Zr2HfCN 12.07 93.27 90.40 6.184 0.262
Zr2HfCNO2 15.16 85.17 90.06 5.487 1.264
Zr2MoCN 11.47 93.38 90.37 7.471 0.313
Zr2MoCNO2 15.11 86.29 90.17 6.858 1.301
Zr2N 2.44 90.65 90.18 0.591 0.052
Zr2N(OH)2 5.53 89.87 90.19 1.511 0.159
Zr2NbCN 11.75 93.44 90.48 7.850 0.318
Zr2NbCNO2 15.14 86.53 90.14 7.001 1.296
Zr2NF2 3.24 90.58 90.00 0.636 0.057
Zr2NF2-(model2) 4.33 91.31 90.19 1.495 0.109
Zr2NF2-(model4) 4.30 90.94 90.17 1.123 0.093
Zr2NO2 4.31 90.94 90.05 1.243 0.101
Zr2TaCN 11.98 93.51 90.42 0.137 0.006
Zr2TaCNO2 15.15 86.26 90.18 0.129 0.025
Zr2TiCN 11.72 93.45 90.44 9.174 0.380
Zr2TiCNO2 14.93 86.74 90.16 7.950 1.393
Zr2VCN 11.59 93.53 90.39 9.019 0.365
Zr2VCNO2 14.78 87.20 90.15 7.844 1.281
Zr3C2 4.43 91.29 90.19 1.283 0.093
Zr3C2(OH)2 6.54 89.38 89.91 0.984 0.113
Zr3C2F2 5.84 90.03 90.09 1.146 0.114
Zr3C2H2 4.88 89.66 89.85 0.581 0.063
Zr3C2O2 8.76 90.08 90.17 2.959 0.281
Zr3CN 5.58 91.65 90.23 1.944 0.127
Zr3CNO2 10.70 90.35 90.12 4.617 0.429
Zr3N2(OH)3 5.19 89.42 90.02 0.446 0.050
Zr3N2 3.52 90.89 90.10 0.649 0.052
Zr3N2F2 5.52 89.84 90.07 0.821 0.086
Zr3N2H2 5.23 89.67 90.03 0.673 0.068
Zr3N2O2 7.44 90.15 90.06 2.030 0.197
Zr4C3 4.66 91.39 90.15 1.145 0.083
Zr4C3(OH)2 7.56 88.81 89.92 1.181 0.151
Zr4C3F2 6.09 90.11 90.01 1.031 0.101
Zr4C3H2 7.85 89.68 90.13 1.662 0.177
Zr4C3O2 8.94 90.53 90.12 2.580 0.225
Zr4N3 3.43 90.91 90.08 0.515 0.042
Zr4N3(OH)2 7.73 88.85 90.02 1.177 0.142
Zr4N3F2 5.27 90.14 89.95 0.701 0.067
Zr4N3O2 7.24 90.48 90.09 1.591 0.143
ZrCrNO2 4.85 91.10 90.10 1.571 0.119
ZrHfCO2 4.66 90.85 90.09 0.923 0.076
ZrMoCO2 3.57 90.81 90.10 0.784 0.063