Br6Nb2
MatHub2d-232-Br6Nb2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.891 |
| Free energy / atom (eV) |
-4.111 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.206 | 6.206 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.189 | 6.189 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.710 eV |
| Vacuum level |
2.133 eV |
| VBM |
-2.712 eV |
| CBM |
-2.709 eV |
| Work function |
4.842 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.710 eV |
| Vacuum level |
2.133 eV |
| VBM |
-2.712 eV |
| CBM |
-2.709 eV |
| Work function |
4.842 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.311 |
17.007 |
-0.000 |
| yy |
17.007 |
27.311 |
0.000 |
| xy |
-0.000 |
0.000 |
5.152 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.699 |
| 1.699 |
| 2.501 |
| 2.501 |
| 2.919 |
| 3.188 |
| 3.489 |
| 3.489 |
| 3.492 |
| 4.084 |
| 4.084 |
| 4.693 |
| 4.693 |
| 4.973 |
| 5.273 |
| 6.026 |
| 6.026 |
| 6.298 |
| 6.298 |
| 6.630 |
| 8.190 |
| Property |
Value |
| from where |
c2db-1280 |
