Cl2Ti1
MatHub2d-453-Cl2Ti1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.78 |
| Free energy (eV) | -12.853 |
| Free energy / atom (eV) | -4.284 |
| a, b, c (Å): | 3.279 | 3.279 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.329 | 3.329 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Ti1
Cl2Ti1
| Property | Value |
|---|---|
| Band gap | 0.11 eV |
| E-fermi | -1.468 eV |
| VBM | -1.515 eV |
| CBM | -1.409 eV |
| Free energy (eV) | -12.972 |
| Free energy / atom (eV) | -4.324 |
Cl2Ti1
| Property | Value |
|---|---|
| Band gap | 0.78 eV |
| E-fermi | -1.744 eV |
| Vacuum level | 2.128 eV |
| VBM | -2.063 eV |
| CBM | -1.283 eV |
| Work function | 3.872 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 75.897 | 13.792 | -0.000 |
| yy | 13.792 | 75.897 | -0.000 |
| xy | -0.000 | -0.000 | 31.052 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.003 |
| 0.001 |
| 5.187 |
| 5.187 |
| 7.836 |
| 8.240 |
| 8.240 |
| 11.035 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1069 |