Br6V2
MatHub2d-257-Br6V2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.419 |
| Free energy / atom (eV) |
-3.802 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.913 | 6.913 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.953 | 6.953 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.375 eV |
| Vacuum level |
1.510 eV |
| VBM |
-4.375 eV |
| CBM |
-4.375 eV |
| Work function |
5.885 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.375 eV |
| Vacuum level |
1.510 eV |
| VBM |
-4.375 eV |
| CBM |
-4.375 eV |
| Work function |
5.885 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.673 |
5.653 |
-0.000 |
| yy |
5.653 |
27.673 |
-0.000 |
| xy |
-0.000 |
-0.000 |
11.010 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.011 |
| -0.011 |
| 0.860 |
| 1.095 |
| 1.775 |
| 1.775 |
| 2.800 |
| 2.800 |
| 3.304 |
| 3.304 |
| 3.601 |
| 3.601 |
| 3.841 |
| 3.841 |
| 4.039 |
| 4.843 |
| 5.028 |
| 5.633 |
| 5.633 |
| 5.803 |
| 6.852 |
| 6.852 |
| 7.975 |
| Property |
Value |
| from where |
c2db-1331 |
