Al1Te1
MatHub2d-1724-Al1Te1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.668 |
| Free energy / atom (eV) |
-3.334 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.982 | 3.982 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.002 | 4.002 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.354 eV |
| Vacuum level |
1.139 eV |
| VBM |
-3.355 eV |
| CBM |
-3.341 eV |
| Work function |
4.493 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.354 eV |
| Vacuum level |
1.139 eV |
| VBM |
-3.355 eV |
| CBM |
-3.341 eV |
| Work function |
4.493 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
45.634 |
19.398 |
-0.000 |
| yy |
19.398 |
45.634 |
-0.000 |
| xy |
-0.000 |
-0.000 |
13.377 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 2.641 |
| 5.174 |
| 5.174 |
| Property |
Value |
| from where |
c2db-1480 |
