Br4Zr2
MatHub2d-1291-Br4Zr2
| Property | Value |
|---|---|
| Space group | (11, 'P2_1/m') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.58 |
| Free energy (eV) | -31.460 |
| Free energy / atom (eV) | -5.243 |
| a, b, c (Å): | 6.499 | 3.494 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 6.510 | 3.500 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Br4Zr2
Br4Zr2
| Property | Value |
|---|---|
| Band gap | 0.58 eV |
| E-fermi | -1.869 eV |
| VBM | -2.183 eV |
| CBM | -1.608 eV |
| Free energy (eV) | -31.708 |
| Free energy / atom (eV) | -5.285 |
Br4Zr2
| Property | Value |
|---|---|
| Band gap | 0.58 eV |
| E-fermi | -1.858 eV |
| Vacuum level | 2.122 eV |
| VBM | -2.175 eV |
| CBM | -1.595 eV |
| Work function | 3.980 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 60.167 | 5.773 | -0.000 |
| yy | 5.773 | 69.842 | -0.000 |
| xy | -0.000 | -0.000 | 23.745 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1958 |