As3Si1
MatHub2d-63-As3Si1
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.052 |
| Free energy / atom (eV) |
-4.013 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.475 | 5.475 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.383 | 5.383 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.295 eV |
| Vacuum level |
1.066 eV |
| VBM |
-3.295 eV |
| CBM |
-3.294 eV |
| Work function |
4.361 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.295 eV |
| Vacuum level |
1.066 eV |
| VBM |
-3.295 eV |
| CBM |
-3.294 eV |
| Work function |
4.361 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
49.041 |
40.659 |
0.000 |
| yy |
40.659 |
49.041 |
0.000 |
| xy |
0.000 |
0.000 |
4.191 |
| Phonon mode at Γ point (THz) |
| -4.314 |
| -3.352 |
| -3.352 |
| -1.952 |
| -1.952 |
| -0.004 |
| 0.003 |
| 0.003 |
| 0.825 |
| 4.710 |
| 4.710 |
| 5.016 |
| Property |
Value |
| from where |
JVASP-13550 |
