Al1I2
MatHub2d-25-Al1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.726 |
| Free energy / atom (eV) |
-2.575 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.139 | 4.139 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.097 | 4.097 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.021 eV |
| Vacuum level |
2.216 eV |
| VBM |
-2.022 eV |
| CBM |
-2.018 eV |
| Work function |
4.237 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.021 eV |
| Vacuum level |
2.216 eV |
| VBM |
-2.022 eV |
| CBM |
-2.018 eV |
| Work function |
4.237 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.786 |
10.984 |
0.000 |
| yy |
10.984 |
25.786 |
0.000 |
| xy |
0.000 |
0.000 |
7.401 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.967 |
| 1.967 |
| 2.736 |
| 4.007 |
| 4.007 |
| 8.758 |
| Property |
Value |
| from where |
c2db-846 |
