Br6Hf2
MatHub2d-222-Br6Hf2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-39.294 |
| Free energy / atom (eV) |
-4.912 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.465 | 6.465 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.478 | 6.478 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.357 eV |
| Vacuum level |
1.635 eV |
| VBM |
-2.357 eV |
| CBM |
-2.357 eV |
| Work function |
3.992 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.357 eV |
| Vacuum level |
1.635 eV |
| VBM |
-2.357 eV |
| CBM |
-2.357 eV |
| Work function |
3.992 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.741 |
10.298 |
0.000 |
| yy |
10.298 |
19.741 |
0.000 |
| xy |
0.000 |
0.000 |
4.722 |
| Phonon mode at Γ point (THz) |
| -1.124 |
| -1.124 |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.487 |
| 1.487 |
| 2.177 |
| 2.487 |
| 2.563 |
| 3.002 |
| 3.002 |
| 3.866 |
| 3.866 |
| 4.548 |
| 4.548 |
| 4.675 |
| 4.675 |
| 5.071 |
| 5.237 |
| 5.238 |
| 5.649 |
| 5.649 |
| 6.590 |
| Property |
Value |
| from where |
c2db-1260 |
