Al2Cl6
MatHub2d-32-Al2Cl6
| Property | Value |
|---|---|
| Space group | (189, 'P-62m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.86 |
| Free energy (eV) | -29.081 |
| Free energy / atom (eV) | -3.635 |
| a, b, c (Å): | 6.368 | 6.368 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.355 | 6.355 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Al2Cl6
Al2Cl6
| Property | Value |
|---|---|
| Band gap | 3.86 eV |
| E-fermi | -5.758 eV |
| Vacuum level | 1.490 eV |
| VBM | -6.055 eV |
| CBM | -2.191 eV |
| Work function | 7.249 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 27.828 | -6.781 | 0.000 |
| yy | -6.781 | 27.828 | -0.000 |
| xy | 0.000 | -0.000 | 17.305 |
| Phonon mode at Γ point (THz) |
|---|
| -2.815 |
| -2.016 |
| -2.016 |
| -0.005 |
| -0.004 |
| 0.005 |
| 1.526 |
| 4.357 |
| 4.357 |
| 4.836 |
| 5.651 |
| 5.651 |
| 5.895 |
| 5.895 |
| 7.152 |
| 7.152 |
| 7.873 |
| 7.873 |
| 9.276 |
| 9.297 |
| 9.411 |
| 10.591 |
| 10.591 |
| 14.346 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1219 |