Br2Nb1
MatHub2d-169-Br2Nb1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.332 |
| Free energy / atom (eV) |
-4.444 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.355 | 3.355 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.382 | 3.382 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.022 eV |
| Vacuum level |
2.344 eV |
| VBM |
-1.023 eV |
| CBM |
-1.022 eV |
| Work function |
3.366 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.022 eV |
| Vacuum level |
2.344 eV |
| VBM |
-1.023 eV |
| CBM |
-1.022 eV |
| Work function |
3.366 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
66.033 |
34.978 |
0.000 |
| yy |
34.978 |
66.033 |
-0.000 |
| xy |
0.000 |
-0.000 |
15.528 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.002 |
| -0.002 |
| 2.962 |
| 2.962 |
| 5.142 |
| 5.247 |
| 5.247 |
| 5.619 |
| Property |
Value |
| from where |
c2db-1026 |
