Cl2Os1
MatHub2d-429-Cl2Os1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.43 |
| Free energy (eV) | -12.345 |
| Free energy / atom (eV) | -4.115 |
| a, b, c (Å): | 3.645 | 3.645 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.657 | 3.657 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Os1
Cl2Os1
| Property | Value |
|---|---|
| Band gap | 2.44 eV |
| E-fermi | -3.374 eV |
| VBM | -3.638 eV |
| CBM | -1.199 eV |
| Free energy (eV) | -12.784 |
| Free energy / atom (eV) | -4.261 |
Cl2Os1
| Property | Value |
|---|---|
| Band gap | 2.43 eV |
| E-fermi | -3.436 eV |
| Vacuum level | 1.612 eV |
| VBM | -3.669 eV |
| CBM | -1.242 eV |
| Work function | 5.048 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 78.357 | 24.705 | -0.000 |
| yy | 24.705 | 78.357 | -0.000 |
| xy | -0.000 | -0.000 | 26.826 |
| Phonon mode at Γ point (THz) |
|---|
| -0.007 |
| -0.001 |
| -0.001 |
| 5.514 |
| 7.368 |
| 7.368 |
| 7.434 |
| 7.434 |
| 8.125 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-910 |