Au2I6
MatHub2d-83-Au2I6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.791 |
| Free energy / atom (eV) |
-1.349 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.355 | 7.355 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.304 | 7.304 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.754 eV |
| Vacuum level |
1.819 eV |
| VBM |
-3.826 eV |
| CBM |
-3.671 eV |
| Work function |
5.574 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.754 eV |
| Vacuum level |
1.819 eV |
| VBM |
-3.826 eV |
| CBM |
-3.671 eV |
| Work function |
5.574 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
3.547 |
6.793 |
0.000 |
| yy |
6.793 |
3.547 |
-0.000 |
| xy |
0.000 |
-0.000 |
-1.623 |
| Phonon mode at Γ point (THz) |
| -1.810 |
| -1.810 |
| -0.559 |
| -0.559 |
| -0.002 |
| -0.002 |
| -0.001 |
| 0.772 |
| 0.862 |
| 0.862 |
| 1.068 |
| 1.128 |
| 1.778 |
| 1.778 |
| 1.839 |
| 1.839 |
| 2.290 |
| 3.050 |
| 3.149 |
| 3.202 |
| 3.266 |
| 3.266 |
| 3.543 |
| 3.543 |
| Property |
Value |
| from where |
c2db-1107 |
