As2Si6
MatHub2d-60-As2Si6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-35.885 |
| Free energy / atom (eV) |
-4.486 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.906 | 7.906 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.905 | 7.905 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.489 eV |
| Vacuum level |
1.054 eV |
| VBM |
-3.491 eV |
| CBM |
-3.489 eV |
| Work function |
4.543 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.489 eV |
| Vacuum level |
1.054 eV |
| VBM |
-3.491 eV |
| CBM |
-3.489 eV |
| Work function |
4.543 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
37.928 |
37.564 |
0.000 |
| yy |
37.564 |
37.928 |
-0.000 |
| xy |
0.000 |
-0.000 |
0.182 |
| Phonon mode at Γ point (THz) |
| -5.081 |
| -4.002 |
| -3.318 |
| -3.318 |
| -2.400 |
| -1.319 |
| -1.319 |
| -0.001 |
| 0.000 |
| 0.002 |
| 1.964 |
| 1.964 |
| 3.396 |
| 8.939 |
| 8.939 |
| 9.727 |
| 9.727 |
| 10.242 |
| 13.403 |
| 13.656 |
| 13.656 |
| 15.481 |
| 15.481 |
| 16.638 |
| Property |
Value |
| from where |
c2db-714 |
