Se2Zr2
MatHub2d-1074-Se2Zr2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.11 |
| Free energy (eV) | -26.908 |
| Free energy / atom (eV) | -6.727 |
| a, b, c (Å): | 3.596 | 3.596 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.593 | 3.593 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Se2Zr2
Se2Zr2
| Property | Value |
|---|---|
| Band gap | 0.09 eV |
| E-fermi | -1.638 eV |
| VBM | -1.696 eV |
| CBM | -1.604 eV |
| Free energy (eV) | -27.094 |
| Free energy / atom (eV) | -6.774 |
Se2Zr2
| Property | Value |
|---|---|
| Band gap | 0.11 eV |
| E-fermi | -1.631 eV |
| Vacuum level | 3.179 eV |
| VBM | -1.693 eV |
| CBM | -1.580 eV |
| Work function | 4.810 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 76.278 | 11.781 | -0.000 |
| yy | 11.781 | 76.278 | 0.000 |
| xy | -0.000 | 0.000 | 32.248 |
| Phonon mode at Γ point (THz) |
|---|
| -0.004 |
| -0.004 |
| 0.001 |
| 0.790 |
| 0.790 |
| 3.168 |
| 4.998 |
| 4.998 |
| 5.388 |
| 5.388 |
| 7.630 |
| 8.124 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1721 |