Cl2Zr1
MatHub2d-464-Cl2Zr1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.02 |
| Free energy (eV) | -17.212 |
| Free energy / atom (eV) | -5.737 |
| a, b, c (Å): | 3.404 | 3.404 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.422 | 3.422 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Zr1
Cl2Zr1
| Property | Value |
|---|---|
| Band gap | 0.99 eV |
| E-fermi | -1.473 eV |
| VBM | -1.744 eV |
| CBM | -0.752 eV |
| Free energy (eV) | -17.284 |
| Free energy / atom (eV) | -5.761 |
Cl2Zr1
| Property | Value |
|---|---|
| Band gap | 1.02 eV |
| E-fermi | -1.441 eV |
| Vacuum level | 2.228 eV |
| VBM | -1.734 eV |
| CBM | -0.710 eV |
| Work function | 3.669 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 81.221 | 13.670 | -0.000 |
| yy | 13.670 | 81.221 | -0.000 |
| xy | -0.000 | -0.000 | 33.776 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| -0.001 |
| -0.001 |
| 5.632 |
| 5.632 |
| 7.435 |
| 7.435 |
| 7.644 |
| 10.128 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6037 |