Au1I2
MatHub2d-68-Au1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.090 |
| Free energy / atom (eV) |
-1.363 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.235 | 4.235 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.180 | 4.180 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.534 eV |
| Vacuum level |
2.530 eV |
| VBM |
-3.535 eV |
| CBM |
-3.533 eV |
| Work function |
6.065 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.534 eV |
| Vacuum level |
2.530 eV |
| VBM |
-3.535 eV |
| CBM |
-3.533 eV |
| Work function |
6.065 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
12.266 |
18.709 |
0.000 |
| yy |
18.709 |
12.266 |
0.000 |
| xy |
0.000 |
0.000 |
-3.221 |
| Phonon mode at Γ point (THz) |
| -1.699 |
| -1.699 |
| 0.000 |
| 0.001 |
| 0.001 |
| 2.527 |
| 2.527 |
| 2.597 |
| 3.033 |
| Property |
Value |
| from where |
c2db-851 |
