As2Cl6
MatHub2d-53-As2Cl6
| Property | Value |
|---|---|
| Space group | (147, 'P-3') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.06 |
| Free energy (eV) | -26.160 |
| Free energy / atom (eV) | -3.270 |
| a, b, c (Å): | 7.243 | 7.243 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.238 | 7.238 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
As2Cl6
As2Cl6
| Property | Value |
|---|---|
| Band gap | 4.06 eV |
| E-fermi | -6.262 eV |
| Vacuum level | 1.170 eV |
| VBM | -6.542 eV |
| CBM | -2.481 eV |
| Work function | 7.432 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 1.875 | 0.864 | 0.000 |
| yy | 0.864 | 1.875 | 0.000 |
| xy | 0.000 | 0.000 | 0.506 |
| Phonon mode at Γ point (THz) |
|---|
| -0.007 |
| -0.006 |
| -0.005 |
| 0.767 |
| 0.983 |
| 0.983 |
| 1.000 |
| 1.397 |
| 1.397 |
| 1.506 |
| 1.887 |
| 1.887 |
| 4.163 |
| 4.163 |
| 4.203 |
| 4.203 |
| 5.163 |
| 5.398 |
| 10.016 |
| 10.016 |
| 10.321 |
| 10.321 |
| 11.042 |
| 11.810 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1100 |