Cl6Mo2
MatHub2d-488-Cl6Mo2
| Property | Value |
|---|---|
| Space group | (189, 'P-62m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.31 |
| Free energy (eV) | -33.437 |
| Free energy / atom (eV) | -4.180 |
| a, b, c (Å): | 5.589 | 5.589 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 5.620 | 5.620 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Mo2
Cl6Mo2
| Property | Value |
|---|---|
| Band gap | 0.31 eV |
| E-fermi | -2.929 eV |
| Vacuum level | 2.058 eV |
| VBM | -3.089 eV |
| CBM | -2.778 eV |
| Work function | 4.987 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 65.012 | 12.240 | -0.000 |
| yy | 12.240 | 65.012 | -0.000 |
| xy | -0.000 | -0.000 | 26.386 |
| Phonon mode at Γ point (THz) |
|---|
| -0.006 |
| -0.002 |
| -0.002 |
| 2.945 |
| 2.945 |
| 4.775 |
| 4.775 |
| 5.011 |
| 5.370 |
| 5.375 |
| 5.375 |
| 5.839 |
| 6.998 |
| 6.998 |
| 7.857 |
| 7.857 |
| 8.291 |
| 8.821 |
| 8.821 |
| 9.206 |
| 9.212 |
| 9.692 |
| 9.692 |
| 10.696 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1278 |