Cl6Sc2
MatHub2d-507-Cl6Sc2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.31 |
| Free energy (eV) | -38.387 |
| Free energy / atom (eV) | -4.798 |
| a, b, c (Å): | 6.373 | 6.373 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.553 | 6.553 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Sc2
Cl6Sc2
| Property | Value |
|---|---|
| Band gap | 4.31 eV |
| E-fermi | -6.526 eV |
| Vacuum level | 1.431 eV |
| VBM | -6.788 eV |
| CBM | -2.475 eV |
| Work function | 7.956 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 22.591 | 8.601 | 0.000 |
| yy | 8.601 | 22.591 | -0.000 |
| xy | 0.000 | -0.000 | 6.995 |
| Phonon mode at Γ point (THz) |
|---|
| -0.005 |
| -0.003 |
| -0.002 |
| 2.262 |
| 2.262 |
| 2.619 |
| 2.974 |
| 3.066 |
| 3.701 |
| 3.701 |
| 5.176 |
| 5.176 |
| 5.334 |
| 5.334 |
| 5.547 |
| 5.547 |
| 6.157 |
| 6.907 |
| 6.907 |
| 7.429 |
| 7.678 |
| 8.770 |
| 8.770 |
| 10.799 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6142 |