Br2Ta1
MatHub2d-194-Br2Ta1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.412 |
| Free energy / atom (eV) |
-4.804 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.305 | 3.305 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.314 | 3.314 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.936 eV |
| Vacuum level |
2.381 eV |
| VBM |
-0.938 eV |
| CBM |
-0.935 eV |
| Work function |
3.317 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.936 eV |
| Vacuum level |
2.381 eV |
| VBM |
-0.938 eV |
| CBM |
-0.935 eV |
| Work function |
3.317 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
83.058 |
48.512 |
0.000 |
| yy |
48.512 |
83.058 |
0.000 |
| xy |
0.000 |
0.000 |
17.273 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| 0.000 |
| 0.000 |
| 2.981 |
| 2.981 |
| 3.975 |
| 3.975 |
| 5.028 |
| 5.376 |
| Property |
Value |
| from where |
c2db-1065 |
