Br6Ni2
MatHub2d-233-Br6Ni2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.297 |
| Free energy / atom (eV) |
-2.287 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.334 | 6.334 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.275 | 6.275 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.214 eV |
| Vacuum level |
1.782 eV |
| VBM |
-5.214 eV |
| CBM |
-5.214 eV |
| Work function |
6.996 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.214 eV |
| Vacuum level |
1.782 eV |
| VBM |
-5.214 eV |
| CBM |
-5.214 eV |
| Work function |
6.996 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.229 |
8.598 |
-0.000 |
| yy |
8.598 |
23.229 |
0.000 |
| xy |
-0.000 |
0.000 |
7.316 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.008 |
| -0.008 |
| 1.506 |
| 1.506 |
| 1.933 |
| 1.933 |
| 2.055 |
| 2.120 |
| 2.120 |
| 2.463 |
| 3.160 |
| 3.220 |
| 3.220 |
| 3.668 |
| 3.668 |
| 3.924 |
| 4.230 |
| 5.017 |
| 5.844 |
| 5.844 |
| 6.008 |
| 6.008 |
| 6.216 |
| Property |
Value |
| from where |
c2db-1161 |
