Hf2O6
MatHub2d-1492-Hf2O6
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.26 |
| Free energy (eV) | -69.270 |
| Free energy / atom (eV) | -8.659 |
| a, b, c (Å): | 3.235 | 4.083 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 3.220 | 4.066 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Hf2O6
Hf2O6
| Property | Value |
|---|---|
| Band gap | 3.26 eV |
| E-fermi | -5.044 eV |
| VBM | -5.422 eV |
| CBM | -2.159 eV |
| Free energy (eV) | -70.520 |
| Free energy / atom (eV) | -8.815 |
Hf2O6
| Property | Value |
|---|---|
| Band gap | 3.26 eV |
| E-fermi | -5.115 eV |
| Vacuum level | 2.211 eV |
| VBM | -5.393 eV |
| CBM | -2.128 eV |
| Work function | 7.326 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 248.067 | 43.221 | 0.000 |
| yy | 43.221 | 142.313 | -0.000 |
| xy | 0.000 | -0.000 | 57.562 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1740 |