Br2Ta1
MatHub2d-193-Br2Ta1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.552 |
| Free energy / atom (eV) |
-4.851 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.318 | 3.318 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.320 | 3.320 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.402 eV |
| Vacuum level |
2.279 eV |
| VBM |
-1.403 eV |
| CBM |
-1.398 eV |
| Work function |
3.681 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.402 eV |
| Vacuum level |
2.279 eV |
| VBM |
-1.403 eV |
| CBM |
-1.398 eV |
| Work function |
3.681 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
75.434 |
46.420 |
-0.000 |
| yy |
46.420 |
75.434 |
0.000 |
| xy |
-0.000 |
0.000 |
14.507 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.001 |
| 0.001 |
| 3.425 |
| 3.425 |
| 4.292 |
| 4.292 |
| 4.933 |
| 6.125 |
| Property |
Value |
| from where |
c2db-941 |
