Br2W1
MatHub2d-202-Br2W1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.065 |
| Free energy / atom (eV) |
-4.355 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.288 | 3.288 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.309 | 3.309 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.236 eV |
| Vacuum level |
2.025 eV |
| VBM |
-1.238 eV |
| CBM |
-1.228 eV |
| Work function |
3.261 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.236 eV |
| Vacuum level |
2.025 eV |
| VBM |
-1.238 eV |
| CBM |
-1.228 eV |
| Work function |
3.261 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
82.650 |
15.084 |
-0.000 |
| yy |
15.084 |
82.650 |
-0.000 |
| xy |
-0.000 |
-0.000 |
33.783 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.001 |
| 3.956 |
| 3.956 |
| 4.512 |
| 4.512 |
| 4.720 |
| 5.241 |
| Property |
Value |
| from where |
c2db-953 |
