Au2Te2
MatHub2d-88-Au2Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.669 |
| Free energy / atom (eV) |
-2.167 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.682 | 4.682 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.720 | 4.720 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.924 eV |
| Vacuum level |
2.224 eV |
| VBM |
-1.925 eV |
| CBM |
-1.923 eV |
| Work function |
4.148 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.924 eV |
| Vacuum level |
2.224 eV |
| VBM |
-1.925 eV |
| CBM |
-1.923 eV |
| Work function |
4.148 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
50.786 |
31.399 |
0.000 |
| yy |
31.399 |
50.786 |
-0.000 |
| xy |
0.000 |
-0.000 |
9.694 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 0.713 |
| 0.713 |
| 1.805 |
| 2.293 |
| 2.801 |
| 2.801 |
| 3.255 |
| 3.255 |
| 4.378 |
| Property |
Value |
| from where |
c2db-1605 |
