Cl6Fe1Hf1
MatHub2d-473-Cl6Fe1Hf1
| Property | Value |
|---|---|
| Space group | (149, 'P312') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 3.54 |
| Free energy (eV) | -39.324 |
| Free energy / atom (eV) | -4.915 |
| a, b, c (Å): | 6.223 | 6.223 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.431 | 6.431 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Fe1Hf1
Cl6Fe1Hf1
| Property | Value |
|---|---|
| Band gap | 3.54 eV |
| E-fermi | -5.869 eV |
| Vacuum level | 1.385 eV |
| VBM | -6.122 eV |
| CBM | -2.583 eV |
| Work function | 7.255 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 19.610 | 3.029 | 0.000 |
| yy | 3.029 | 19.610 | -0.000 |
| xy | 0.000 | -0.000 | 8.291 |
| Phonon mode at Γ point (THz) |
|---|
| -0.006 |
| -0.006 |
| -0.004 |
| 1.876 |
| 2.347 |
| 2.347 |
| 2.468 |
| 2.468 |
| 3.386 |
| 3.386 |
| 3.606 |
| 3.634 |
| 3.744 |
| 3.744 |
| 4.773 |
| 4.857 |
| 4.857 |
| 5.273 |
| 7.871 |
| 7.871 |
| 8.376 |
| 8.376 |
| 8.925 |
| 9.453 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6766 |