Cl6Ni2
MatHub2d-491-Cl6Ni2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.923 |
| Free energy / atom (eV) |
-2.615 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.969 | 5.969 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.927 | 5.927 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.889 eV |
| Vacuum level |
1.981 eV |
| VBM |
-5.889 eV |
| CBM |
-5.889 eV |
| Work function |
7.870 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.889 eV |
| Vacuum level |
1.981 eV |
| VBM |
-5.889 eV |
| CBM |
-5.889 eV |
| Work function |
7.870 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.801 |
11.065 |
0.000 |
| yy |
11.065 |
28.801 |
0.000 |
| xy |
0.000 |
0.000 |
8.868 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.007 |
| -0.007 |
| 2.359 |
| 2.359 |
| 3.313 |
| 3.313 |
| 3.380 |
| 3.411 |
| 3.411 |
| 4.143 |
| 4.465 |
| 5.176 |
| 5.176 |
| 5.248 |
| 5.248 |
| 6.177 |
| 7.014 |
| 7.195 |
| 7.575 |
| 7.575 |
| 7.817 |
| 7.817 |
| 8.122 |
| Property |
Value |
| from where |
c2db-1163 |
