Br2W1
MatHub2d-203-Br2W1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.542 |
| Free energy / atom (eV) |
-4.181 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.214 | 3.214 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.262 | 3.262 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.205 eV |
| Vacuum level |
2.475 eV |
| VBM |
-1.206 eV |
| CBM |
-1.203 eV |
| Work function |
3.681 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.205 eV |
| Vacuum level |
2.475 eV |
| VBM |
-1.206 eV |
| CBM |
-1.203 eV |
| Work function |
3.681 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
79.880 |
11.129 |
-0.000 |
| yy |
11.129 |
79.880 |
-0.000 |
| xy |
-0.000 |
-0.000 |
34.375 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| 0.001 |
| 0.615 |
| 0.615 |
| 2.693 |
| 2.693 |
| 3.884 |
| 5.042 |
| Property |
Value |
| from where |
c2db-1078 |
