O8Ti4
MatHub2d-1654-O8Ti4
| Property | Value |
|---|---|
| Space group | (11, 'P2_1/m') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.23 |
| Free energy (eV) | -94.315 |
| Free energy / atom (eV) | -7.860 |
| a, b, c (Å): | 5.151 | 5.949 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 5.267 | 6.082 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
O8Ti4
O8Ti4
| Property | Value |
|---|---|
| Band gap | 3.22 eV |
| E-fermi | -6.318 eV |
| VBM | -6.585 eV |
| CBM | -3.365 eV |
| Free energy (eV) | -94.336 |
| Free energy / atom (eV) | -7.861 |
O8Ti4
| Property | Value |
|---|---|
| Band gap | 3.23 eV |
| E-fermi | -6.263 eV |
| Vacuum level | 1.607 eV |
| VBM | -6.580 eV |
| CBM | -3.350 eV |
| Work function | 7.869 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 147.217 | 36.487 | -0.000 |
| yy | 36.487 | 149.034 | 0.000 |
| xy | -0.000 | 0.000 | 55.538 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | shu-65 |