Cl6V2
MatHub2d-515-Cl6V2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.33 |
| Free energy (eV) | -35.739 |
| Free energy / atom (eV) | -4.467 |
| a, b, c (Å): | 6.015 | 6.015 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.165 | 6.165 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6V2
Cl6V2
| Property | Value |
|---|---|
| Band gap | 1.33 eV |
| E-fermi | -5.007 eV |
| Vacuum level | 1.538 eV |
| VBM | -5.382 eV |
| CBM | -4.054 eV |
| Work function | 6.545 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 13.463 | -7.208 | -0.000 |
| yy | -7.208 | 13.463 | 0.000 |
| xy | -0.000 | 0.000 | 10.336 |
| Phonon mode at Γ point (THz) |
|---|
| -3.107 |
| -3.107 |
| -0.015 |
| -0.015 |
| -0.007 |
| 3.068 |
| 3.068 |
| 3.381 |
| 4.101 |
| 4.151 |
| 4.380 |
| 4.380 |
| 5.446 |
| 5.446 |
| 6.178 |
| 6.335 |
| 6.335 |
| 6.892 |
| 6.892 |
| 7.089 |
| 7.202 |
| 7.811 |
| 7.811 |
| 9.368 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6097 |