Br6Mo2
MatHub2d-230-Br6Mo2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.355 |
| Free energy / atom (eV) |
-3.669 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.137 | 6.137 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.026 | 6.026 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.793 eV |
| Vacuum level |
1.906 eV |
| VBM |
-2.797 eV |
| CBM |
-2.793 eV |
| Work function |
4.699 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.793 eV |
| Vacuum level |
1.906 eV |
| VBM |
-2.797 eV |
| CBM |
-2.793 eV |
| Work function |
4.699 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
49.674 |
11.092 |
0.000 |
| yy |
11.092 |
49.674 |
0.000 |
| xy |
0.000 |
0.000 |
19.291 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 1.763 |
| 1.763 |
| 3.072 |
| 3.162 |
| 3.162 |
| 3.667 |
| 3.722 |
| 3.722 |
| 3.766 |
| 4.348 |
| 4.348 |
| 4.875 |
| 4.875 |
| 5.223 |
| 5.685 |
| 6.791 |
| 6.791 |
| 7.043 |
| 7.043 |
| 7.317 |
| 8.107 |
| Property |
Value |
| from where |
c2db-1276 |
