Hf1S8Ti3
MatHub2d-1484-Hf1S8Ti3
| Property | Value |
|---|---|
| Space group | (1, 'P1') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.02 |
| Free energy (eV) | -71.720 |
| Free energy / atom (eV) | -5.977 |
| a, b, c (Å): | 5.889 | 6.806 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 5.949 | 6.874 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.003 |
Hf1S8Ti3
Hf1S8Ti3
| Property | Value |
|---|---|
| Band gap | 1.02 eV |
| E-fermi | -4.261 eV |
| Vacuum level | 2.123 eV |
| VBM | -4.623 eV |
| CBM | -3.602 eV |
| Work function | 6.384 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 78.166 | 8.815 | 0.000 |
| yy | 8.815 | 130.362 | 0.000 |
| xy | 0.000 | 0.000 | 19.784 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1566 |