Au1K1Se2
MatHub2d-1132-Au1K1Se2
| Property | Value |
|---|---|
| Space group | (10, 'P2/m') |
| Crystal system | rectangular |
| Magnetic | |
| Band gap (PBE) (eV) | 1.18 |
| Free energy (eV) | -11.154 |
| Free energy / atom (eV) | -2.788 |
| a, b, c (Å): | 6.732 | 3.757 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 6.963 | 3.780 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Au1K1Se2
Au1K1Se2
| Property | Value |
|---|---|
| Band gap | 1.19 eV |
| E-fermi | -4.069 eV |
| VBM | -4.329 eV |
| CBM | -3.143 eV |
| Free energy (eV) | -11.485 |
| Free energy / atom (eV) | -2.871 |
Au1K1Se2
| Property | Value |
|---|---|
| Band gap | 1.18 eV |
| E-fermi | -4.002 eV |
| Vacuum level | 1.040 eV |
| VBM | -4.331 eV |
| CBM | -3.149 eV |
| Work function | 5.042 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 4.155 | -0.901 | -0.000 |
| yy | -0.901 | 35.692 | -0.000 |
| xy | -0.000 | -0.000 | 5.684 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-8972 |