Cl6Sb2
MatHub2d-506-Cl6Sb2
| Property | Value |
|---|---|
| Space group | (147, 'P-3') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.91 |
| Free energy (eV) | -26.383 |
| Free energy / atom (eV) | -3.298 |
| a, b, c (Å): | 7.565 | 7.565 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.545 | 7.545 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Sb2
Cl6Sb2
| Property | Value |
|---|---|
| Band gap | 3.91 eV |
| E-fermi | -5.993 eV |
| Vacuum level | 1.263 eV |
| VBM | -6.257 eV |
| CBM | -2.345 eV |
| Work function | 7.256 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 3.772 | 1.605 | 0.000 |
| yy | 1.605 | 3.772 | 0.000 |
| xy | 0.000 | 0.000 | 1.084 |
| Phonon mode at Γ point (THz) |
|---|
| -0.004 |
| -0.004 |
| -0.002 |
| 1.064 |
| 1.361 |
| 1.361 |
| 1.633 |
| 1.816 |
| 1.816 |
| 1.976 |
| 2.323 |
| 2.323 |
| 3.537 |
| 3.537 |
| 3.784 |
| 3.784 |
| 4.287 |
| 4.661 |
| 8.390 |
| 8.390 |
| 8.923 |
| 8.923 |
| 9.093 |
| 10.424 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1112 |