Cl2Mo1
MatHub2d-421-Cl2Mo1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-13.441 |
| Free energy / atom (eV) |
-4.480 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.176 | 3.176 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.181 | 3.181 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.610 eV |
| Vacuum level |
2.655 eV |
| VBM |
-1.615 eV |
| CBM |
-1.607 eV |
| Work function |
4.266 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.610 eV |
| Vacuum level |
2.655 eV |
| VBM |
-1.615 eV |
| CBM |
-1.607 eV |
| Work function |
4.266 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
89.395 |
16.964 |
-0.000 |
| yy |
16.964 |
89.395 |
0.000 |
| xy |
-0.000 |
0.000 |
36.215 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.002 |
| 6.366 |
| 6.366 |
| 7.028 |
| 7.028 |
| 7.212 |
| 8.209 |
| Property |
Value |
| from where |
c2db-901 |
