Cl6Ga2
MatHub2d-477-Cl6Ga2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.13 |
| Free energy (eV) | -25.779 |
| Free energy / atom (eV) | -3.222 |
| a, b, c (Å): | 6.161 | 6.161 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.067 | 6.067 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Ga2
Cl6Ga2
| Property | Value |
|---|---|
| Band gap | 4.13 eV |
| E-fermi | -6.059 eV |
| Vacuum level | 1.561 eV |
| VBM | -6.337 eV |
| CBM | -2.204 eV |
| Work function | 7.619 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 36.153 | 13.889 | 0.000 |
| yy | 13.889 | 36.153 | 0.000 |
| xy | 0.000 | 0.000 | 11.132 |
| Phonon mode at Γ point (THz) |
|---|
| -0.024 |
| -0.024 |
| -0.014 |
| 2.664 |
| 2.770 |
| 2.770 |
| 3.455 |
| 3.811 |
| 3.811 |
| 4.254 |
| 4.868 |
| 4.868 |
| 5.504 |
| 5.504 |
| 6.798 |
| 6.798 |
| 7.053 |
| 7.053 |
| 8.018 |
| 8.669 |
| 8.674 |
| 9.348 |
| 9.348 |
| 10.133 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1134 |