Br6W2
MatHub2d-258-Br6W2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-35.179 |
| Free energy / atom (eV) |
-4.397 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.260 | 6.260 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.717 | 6.717 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.213 eV |
| Vacuum level |
1.429 eV |
| VBM |
-4.466 eV |
| CBM |
-2.056 eV |
| Work function |
5.642 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.213 eV |
| Vacuum level |
1.429 eV |
| VBM |
-4.466 eV |
| CBM |
-2.056 eV |
| Work function |
5.642 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-35.258 |
-44.533 |
0.000 |
| yy |
-44.533 |
-35.258 |
-0.000 |
| xy |
0.000 |
-0.000 |
4.638 |
| Phonon mode at Γ point (THz) |
| -2.363 |
| -2.363 |
| -0.002 |
| -0.002 |
| -0.002 |
| 1.893 |
| 1.893 |
| 1.990 |
| 2.052 |
| 2.420 |
| 2.745 |
| 2.745 |
| 4.034 |
| 4.034 |
| 4.295 |
| 4.295 |
| 4.310 |
| 4.361 |
| 4.644 |
| 4.644 |
| 4.656 |
| 4.770 |
| 4.880 |
| 4.880 |
| Property |
Value |
| from where |
c2db-1202 |
