Br6Mo2
MatHub2d-229-Br6Mo2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.738 |
| Free energy / atom (eV) |
-4.092 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.500 | 6.500 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.722 | 6.722 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.345 eV |
| Vacuum level |
1.587 eV |
| VBM |
-4.658 eV |
| CBM |
-2.276 eV |
| Work function |
5.932 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.345 eV |
| Vacuum level |
1.587 eV |
| VBM |
-4.658 eV |
| CBM |
-2.276 eV |
| Work function |
5.932 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-13.477 |
-23.911 |
0.000 |
| yy |
-23.911 |
-13.477 |
0.000 |
| xy |
0.000 |
0.000 |
5.217 |
| Phonon mode at Γ point (THz) |
| -2.921 |
| -2.921 |
| -0.003 |
| -0.002 |
| -0.001 |
| 1.857 |
| 1.857 |
| 1.963 |
| 2.212 |
| 2.675 |
| 2.675 |
| 2.841 |
| 3.733 |
| 3.733 |
| 4.057 |
| 4.057 |
| 4.172 |
| 4.539 |
| 4.556 |
| 4.764 |
| 4.764 |
| 5.303 |
| 5.303 |
| 5.544 |
| Property |
Value |
| from where |
c2db-1154 |
