Hf3S8Ti1
MatHub2d-1498-Hf3S8Ti1
| Property | Value |
|---|---|
| Space group | (6, 'Pm') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.15 |
| Free energy (eV) | -83.444 |
| Free energy / atom (eV) | -6.954 |
| a, b, c (Å): | 6.061 | 7.001 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 6.067 | 7.010 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Hf3S8Ti1
Hf3S8Ti1
| Property | Value |
|---|---|
| Band gap | 1.15 eV |
| E-fermi | -4.355 eV |
| Vacuum level | 1.958 eV |
| VBM | -4.755 eV |
| CBM | -3.604 eV |
| Work function | 6.313 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 67.059 | 5.679 | 0.000 |
| yy | 5.679 | 169.955 | 0.000 |
| xy | 0.000 | 0.000 | 21.275 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1572 |