Cl2O2Sc2
MatHub2d-1380-Cl2O2Sc2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.79 |
| Free energy (eV) | -41.499 |
| Free energy / atom (eV) | -6.916 |
| a, b, c (Å): | 3.477 | 3.980 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 3.529 | 4.057 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Cl2O2Sc2
Cl2O2Sc2
| Property | Value |
|---|---|
| Band gap | 4.79 eV |
| E-fermi | -5.807 eV |
| VBM | -6.027 eV |
| CBM | -1.237 eV |
| Free energy (eV) | -41.508 |
| Free energy / atom (eV) | -6.918 |
Cl2O2Sc2
| Property | Value |
|---|---|
| Band gap | 4.79 eV |
| E-fermi | -5.751 eV |
| Vacuum level | 2.260 eV |
| VBM | -6.025 eV |
| CBM | -1.232 eV |
| Work function | 8.011 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 107.916 | 31.514 | 0.000 |
| yy | 31.514 | 93.083 | 0.000 |
| xy | 0.000 | 0.000 | 45.632 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-345 |