Se2Zr1
MatHub2d-1072-Se2Zr1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.50 |
| Free energy (eV) | -19.592 |
| Free energy / atom (eV) | -6.531 |
| a, b, c (Å): | 3.818 | 3.818 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.803 | 3.803 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Se2Zr1
Se2Zr1
| Property | Value |
|---|---|
| Band gap | 0.50 eV |
| E-fermi | -3.324 eV |
| Vacuum level | 1.979 eV |
| VBM | -3.606 eV |
| CBM | -3.104 eV |
| Work function | 5.303 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 63.051 | 12.673 | 0.000 |
| yy | 12.673 | 63.051 | 0.000 |
| xy | 0.000 | 0.000 | 25.189 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| -0.001 |
| 0.001 |
| 2.997 |
| 2.997 |
| 4.194 |
| 4.194 |
| 5.483 |
| 7.442 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | shu-80 |