Cl6Cr2
MatHub2d-469-Cl6Cr2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 2.51 |
| Free energy (eV) | -35.180 |
| Free energy / atom (eV) | -4.398 |
| a, b, c (Å): | 6.061 | 6.061 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.124 | 6.124 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Cr2
Cl6Cr2
| Property | Value |
|---|---|
| Band gap | 2.51 eV |
| E-fermi | -5.769 eV |
| Vacuum level | 1.651 eV |
| VBM | -6.107 eV |
| CBM | -3.594 eV |
| Work function | 7.420 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 11.331 | 4.369 | -0.000 |
| yy | 4.369 | 11.331 | 0.000 |
| xy | -0.000 | 0.000 | 3.481 |
| Phonon mode at Γ point (THz) |
|---|
| -0.009 |
| -0.009 |
| -0.009 |
| 1.610 |
| 1.610 |
| 3.496 |
| 3.496 |
| 3.568 |
| 4.356 |
| 4.633 |
| 4.781 |
| 4.781 |
| 5.504 |
| 5.504 |
| 6.069 |
| 6.069 |
| 6.378 |
| 6.971 |
| 7.038 |
| 7.038 |
| 7.216 |
| 7.247 |
| 7.247 |
| 8.309 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1118 |