O2Zr1
MatHub2d-933-O2Zr1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.40 |
| Free energy (eV) | -28.113 |
| Free energy / atom (eV) | -9.371 |
| a, b, c (Å): | 3.269 | 3.269 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.280 | 3.280 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
O2Zr1
O2Zr1
| Property | Value |
|---|---|
| Band gap | 4.40 eV |
| E-fermi | -5.939 eV |
| VBM | -6.154 eV |
| CBM | -1.750 eV |
| Free energy (eV) | -28.180 |
| Free energy / atom (eV) | -9.393 |
O2Zr1
| Property | Value |
|---|---|
| Band gap | 4.40 eV |
| E-fermi | -5.914 eV |
| Vacuum level | 1.599 eV |
| VBM | -6.138 eV |
| CBM | -1.739 eV |
| Work function | 7.514 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 158.562 | 38.306 | -0.000 |
| yy | 38.306 | 158.562 | -0.000 |
| xy | -0.000 | -0.000 | 60.128 |
| Phonon mode at Γ point (THz) |
|---|
| -0.012 |
| -0.012 |
| -0.002 |
| 7.739 |
| 7.739 |
| 14.548 |
| 14.548 |
| 15.727 |
| 16.099 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-667 |