Al1Se1
MatHub2d-1723-Al1Se1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.538 |
| Free energy / atom (eV) |
-3.769 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.699 | 3.699 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.699 | 3.699 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.287 eV |
| Vacuum level |
0.970 eV |
| VBM |
-3.297 eV |
| CBM |
-3.283 eV |
| Work function |
4.258 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.287 eV |
| Vacuum level |
0.970 eV |
| VBM |
-3.297 eV |
| CBM |
-3.283 eV |
| Work function |
4.258 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
53.288 |
23.464 |
0.000 |
| yy |
23.464 |
53.288 |
0.000 |
| xy |
0.000 |
0.000 |
18.355 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.002 |
| -0.002 |
| 3.474 |
| 5.248 |
| 5.248 |
| Property |
Value |
| from where |
c2db-1479 |
