Research Article
Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga)
Table 2
Lattice parameter
, magnetic moments per Cr atom
, and the formation energies
of ACCr
3.
| | | | | | | | | | | () | (eV/atom) | (eV/atom) | (/Cr) | (eV/atom) | (/Cr) |
| | CuCCr3 |
3.869
|
0.214
|
0.212
|
0.396
|
0.205
|
1.006
| | ZnCCr3 |
3.894
|
0.125
|
0.126
|
0.127
|
0.115
|
1.020
| | GaCCr3 |
3.891
|
−0.019
|
−0.019
|
0.001
|
−0.019
|
0.099
| | MoCCr3 |
3.898
|
0.105
|
0.105
|
0.053
|
0.105
|
0.240
| | AlCCr3 |
3.887
|
−0.0479
|
−0.0478
|
0.034
|
−0.0478
|
0.212
| | AgCCr3 |
3.936
|
0.286
|
0.292
|
0.544
|
0.268
|
1.649
| | CdCCr3 |
3.973
|
0.256
|
0.257
|
0.341
|
0.213
|
2.102
| | SnCCr3 |
3.981
|
0.082
|
0.0786
|
0.400
|
0.082
|
0.000
| | MgCCr3 |
3.952
|
0.220
|
0.219
|
0.173
|
0.195
|
1.824
| | InCCr3 |
3.999
|
0.187
|
0.189
|
0.406
|
0.188
|
0.006
| | YCCr3 |
4.088
|
0.269
|
0.268
|
0.611
|
0.270
|
0.000
| | LaCCr3 |
4.122
|
0.496
|
0.362
|
1.8101
|
0.497
|
0.002
| | CaCCr3 |
4.083
|
0.539
|
0.541
|
0.3311
|
0.539
|
0.001
| | SrCCr3 |
4.155
|
0.795
|
0.795
|
0.402
|
0.796
|
0.002
| | BaCCr3 |
4.246
|
1.166
|
0.998
|
1.957
|
1.166
|
0.002
|
|
|
