Br6Ni2
MatHub2d-234-Br6Ni2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.937 |
| Free energy / atom (eV) |
-2.117 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.759 | 6.759 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.639 | 6.639 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.187 eV |
| Vacuum level |
1.311 eV |
| VBM |
-5.188 eV |
| CBM |
-5.186 eV |
| Work function |
6.498 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.187 eV |
| Vacuum level |
1.311 eV |
| VBM |
-5.188 eV |
| CBM |
-5.186 eV |
| Work function |
6.498 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.713 |
18.124 |
0.000 |
| yy |
18.124 |
19.713 |
-0.000 |
| xy |
0.000 |
-0.000 |
0.794 |
| Phonon mode at Γ point (THz) |
| -1.451 |
| -1.123 |
| -1.123 |
| -0.003 |
| 0.015 |
| 0.015 |
| 0.731 |
| 0.881 |
| 1.237 |
| 1.237 |
| 2.041 |
| 2.041 |
| 2.344 |
| 2.344 |
| 2.806 |
| 2.806 |
| 2.936 |
| 2.936 |
| 3.029 |
| 3.029 |
| 3.637 |
| 4.741 |
| 4.971 |
| 5.056 |
| Property |
Value |
| from where |
c2db-1284 |
