Cl6Ru2
MatHub2d-503-Cl6Ru2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.20 |
| Free energy (eV) | -28.494 |
| Free energy / atom (eV) | -3.562 |
| a, b, c (Å): | 6.066 | 6.066 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.125 | 6.125 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Ru2
Cl6Ru2
| Property | Value |
|---|---|
| Band gap | 1.20 eV |
| E-fermi | -4.565 eV |
| Vacuum level | 1.642 eV |
| VBM | -4.919 eV |
| CBM | -3.722 eV |
| Work function | 6.207 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 21.727 | 3.976 | 0.000 |
| yy | 3.976 | 21.727 | -0.000 |
| xy | 0.000 | -0.000 | 8.875 |
| Phonon mode at Γ point (THz) |
|---|
| -0.005 |
| -0.005 |
| -0.003 |
| 2.956 |
| 2.956 |
| 3.446 |
| 3.772 |
| 3.772 |
| 4.150 |
| 4.686 |
| 4.766 |
| 4.766 |
| 6.887 |
| 6.887 |
| 7.110 |
| 7.110 |
| 7.425 |
| 7.446 |
| 7.446 |
| 7.756 |
| 7.990 |
| 8.220 |
| 8.312 |
| 8.312 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1182 |