As2C6
MatHub2d-50-As2C6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-57.659 |
| Free energy / atom (eV) |
-7.207 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.775 | 5.775 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.776 | 5.776 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.140 eV |
| Vacuum level |
0.983 eV |
| VBM |
-3.141 eV |
| CBM |
-3.135 eV |
| Work function |
4.122 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.140 eV |
| Vacuum level |
0.983 eV |
| VBM |
-3.141 eV |
| CBM |
-3.135 eV |
| Work function |
4.122 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
138.474 |
47.403 |
0.000 |
| yy |
47.403 |
138.474 |
-0.000 |
| xy |
0.000 |
-0.000 |
45.536 |
| Phonon mode at Γ point (THz) |
| -10.614 |
| -5.045 |
| -0.003 |
| -0.002 |
| 0.003 |
| 7.206 |
| 7.206 |
| 8.864 |
| 8.864 |
| 12.126 |
| 14.797 |
| 14.797 |
| 16.815 |
| 16.815 |
| 17.506 |
| 21.729 |
| 21.729 |
| 29.747 |
| 30.128 |
| 35.844 |
| 35.844 |
| 39.338 |
| 42.253 |
| 42.253 |
| Property |
Value |
| from where |
c2db-712 |
