Cl6Y2
MatHub2d-519-Cl6Y2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 5.13 |
| Free energy (eV) | -42.341 |
| Free energy / atom (eV) | -5.293 |
| a, b, c (Å): | 6.856 | 6.856 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.974 | 6.974 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Y2
Cl6Y2
| Property | Value |
|---|---|
| Band gap | 5.13 eV |
| E-fermi | -6.767 eV |
| Vacuum level | 1.298 eV |
| VBM | -7.040 eV |
| CBM | -1.912 eV |
| Work function | 8.066 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 16.628 | 9.294 | 0.000 |
| yy | 9.294 | 16.628 | -0.000 |
| xy | 0.000 | -0.000 | 3.667 |
| Phonon mode at Γ point (THz) |
|---|
| -0.008 |
| -0.008 |
| -0.002 |
| 1.526 |
| 1.526 |
| 1.857 |
| 1.910 |
| 2.093 |
| 2.936 |
| 2.936 |
| 4.077 |
| 4.077 |
| 5.756 |
| 5.756 |
| 5.822 |
| 5.822 |
| 6.276 |
| 6.431 |
| 6.431 |
| 7.191 |
| 7.635 |
| 7.736 |
| 7.736 |
| 8.863 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-20014 |