Cl4I4Ta2
MatHub2d-1420-Cl4I4Ta2
| Property | Value |
|---|---|
| Space group | (47, 'Pmmm') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.55 |
| Free energy (eV) | -42.829 |
| Free energy / atom (eV) | -4.283 |
| a, b, c (Å): | 7.528 | 8.165 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 7.620 | 8.615 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Cl4I4Ta2
Cl4I4Ta2
| Property | Value |
|---|---|
| Band gap | 1.55 eV |
| E-fermi | -4.120 eV |
| Vacuum level | 1.227 eV |
| VBM | -4.404 eV |
| CBM | -2.850 eV |
| Work function | 5.347 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 28.844 | -0.076 | -0.000 |
| yy | -0.076 | 1.586 | 0.000 |
| xy | -0.000 | 0.000 | -0.351 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6394 |