Al1S1
MatHub2d-1722-Al1S1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.316 |
| Free energy / atom (eV) |
-4.158 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.501 | 3.501 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.500 | 3.500 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.778 eV |
| Vacuum level |
1.081 eV |
| VBM |
-2.794 eV |
| CBM |
-2.754 eV |
| Work function |
3.859 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.778 eV |
| Vacuum level |
1.081 eV |
| VBM |
-2.794 eV |
| CBM |
-2.754 eV |
| Work function |
3.859 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
47.808 |
22.305 |
0.000 |
| yy |
22.305 |
47.808 |
-0.000 |
| xy |
0.000 |
-0.000 |
22.503 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.001 |
| -0.001 |
| 4.276 |
| 6.147 |
| 6.147 |
| Property |
Value |
| from where |
c2db-1478 |
