Au2I6
MatHub2d-84-Au2I6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.250 |
| Free energy / atom (eV) |
-1.281 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.710 | 7.710 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.691 | 7.691 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.139 eV |
| Vacuum level |
1.823 eV |
| VBM |
-4.139 eV |
| CBM |
-4.136 eV |
| Work function |
5.962 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.139 eV |
| Vacuum level |
1.823 eV |
| VBM |
-4.139 eV |
| CBM |
-4.136 eV |
| Work function |
5.962 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.890 |
13.974 |
-0.000 |
| yy |
13.974 |
10.890 |
0.000 |
| xy |
-0.000 |
0.000 |
-1.542 |
| Phonon mode at Γ point (THz) |
| -1.742 |
| -1.742 |
| -0.957 |
| -0.003 |
| 0.001 |
| 0.003 |
| 0.481 |
| 0.704 |
| 0.704 |
| 1.203 |
| 1.203 |
| 1.212 |
| 1.470 |
| 1.470 |
| 1.512 |
| 1.512 |
| 1.789 |
| 1.789 |
| 2.420 |
| 2.420 |
| 2.979 |
| 3.270 |
| 3.404 |
| 3.636 |
| Property |
Value |
| from where |
c2db-1227 |
