Al1I2
MatHub2d-26-Al1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.370 |
| Free energy / atom (eV) |
-2.457 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.983 | 3.983 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.969 | 3.969 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.354 eV |
| Vacuum level |
2.261 eV |
| VBM |
-2.355 eV |
| CBM |
-2.345 eV |
| Work function |
4.615 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.354 eV |
| Vacuum level |
2.261 eV |
| VBM |
-2.355 eV |
| CBM |
-2.345 eV |
| Work function |
4.615 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
31.730 |
10.842 |
0.000 |
| yy |
10.842 |
31.730 |
-0.000 |
| xy |
0.000 |
-0.000 |
10.444 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.001 |
| 1.016 |
| 1.016 |
| 3.461 |
| 3.560 |
| 3.560 |
| 8.962 |
| Property |
Value |
| from where |
c2db-969 |
