Si1Te1
MatHub2d-1901-Si1Te1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.245 |
| Free energy / atom (eV) |
-3.622 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.884 | 3.884 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.906 | 3.906 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.391 eV |
| Vacuum level |
0.564 eV |
| VBM |
-3.392 eV |
| CBM |
-3.390 eV |
| Work function |
3.955 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.391 eV |
| Vacuum level |
0.564 eV |
| VBM |
-3.392 eV |
| CBM |
-3.390 eV |
| Work function |
3.955 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
33.387 |
26.252 |
0.000 |
| yy |
26.252 |
33.387 |
0.000 |
| xy |
0.000 |
0.000 |
10.181 |
| Phonon mode at Γ point (THz) |
| -1.928 |
| -0.003 |
| -0.003 |
| 0.004 |
| 2.572 |
| 2.572 |
| Property |
Value |
| from where |
c2db-1511 |
