Hf1S2
MatHub2d-668-Hf1S2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.35 |
| Free energy (eV) | -22.927 |
| Free energy / atom (eV) | -7.642 |
| a, b, c (Å): | 3.643 | 3.643 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.643 | 3.643 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Hf1S2
Hf1S2
| Property | Value |
|---|---|
| Band gap | 1.35 eV |
| E-fermi | -4.191 eV |
| Vacuum level | 1.786 eV |
| VBM | -4.512 eV |
| CBM | -3.158 eV |
| Work function | 5.977 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 81.099 | 14.975 | -0.000 |
| yy | 14.975 | 81.099 | 0.000 |
| xy | -0.000 | 0.000 | 33.062 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| 0.001 |
| 0.001 |
| 4.306 |
| 4.306 |
| 7.549 |
| 7.549 |
| 9.432 |
| 9.483 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | shu-28 |