Au1I2
MatHub2d-69-Au1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-3.757 |
| Free energy / atom (eV) |
-1.252 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.080 | 4.080 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.068 | 4.068 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.386 eV |
| Vacuum level |
2.176 eV |
| VBM |
-3.387 eV |
| CBM |
-3.384 eV |
| Work function |
5.562 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.386 eV |
| Vacuum level |
2.176 eV |
| VBM |
-3.387 eV |
| CBM |
-3.384 eV |
| Work function |
5.562 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.888 |
17.955 |
0.000 |
| yy |
17.955 |
19.888 |
0.000 |
| xy |
0.000 |
0.000 |
0.966 |
| Phonon mode at Γ point (THz) |
| -2.655 |
| -2.655 |
| -1.322 |
| -1.322 |
| -0.002 |
| -0.001 |
| -0.001 |
| 2.595 |
| 3.196 |
| Property |
Value |
| from where |
c2db-974 |
