Br6W2
MatHub2d-259-Br6W2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.07 |
| Free energy (eV) |
-32.386 |
| Free energy / atom (eV) |
-4.048 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.914 | 5.914 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.946 | 5.946 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.07 eV |
| E-fermi |
-2.495 eV |
| Vacuum level |
1.785 eV |
| VBM |
-2.547 eV |
| CBM |
-2.473 eV |
| Work function |
4.280 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.07 eV |
| E-fermi |
-2.495 eV |
| Vacuum level |
1.785 eV |
| VBM |
-2.547 eV |
| CBM |
-2.473 eV |
| Work function |
4.280 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
60.339 |
14.108 |
0.000 |
| yy |
14.108 |
60.339 |
-0.000 |
| xy |
0.000 |
-0.000 |
23.115 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.001 |
| 1.886 |
| 1.886 |
| 2.688 |
| 2.688 |
| 3.392 |
| 3.595 |
| 3.595 |
| 3.598 |
| 3.859 |
| 4.602 |
| 4.602 |
| 5.281 |
| 5.281 |
| 5.570 |
| 5.972 |
| 5.972 |
| 5.973 |
| 6.417 |
| 6.478 |
| 6.478 |
| 7.116 |
| Property |
Value |
| from where |
c2db-1337 |
