Sb6Te6
MatHub2d-1048-Sb6Te6
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.882 |
| Free energy / atom (eV) |
-3.740 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.339 | 4.339 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.336 | 4.336 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
4.255 eV |
| Vacuum level |
-8.418 eV |
| VBM |
4.255 eV |
| CBM |
4.256 eV |
| Work function |
-12.674 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
4.255 eV |
| Vacuum level |
-8.418 eV |
| VBM |
4.255 eV |
| CBM |
4.256 eV |
| Work function |
-12.674 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
129.737 |
34.624 |
0.000 |
| yy |
34.624 |
129.737 |
-0.000 |
| xy |
0.000 |
-0.000 |
47.556 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.002 |
| 0.341 |
| 0.341 |
| 0.420 |
| 0.818 |
| 0.818 |
| 1.002 |
| 1.308 |
| 1.308 |
| 1.321 |
| 1.321 |
| 1.839 |
| 1.868 |
| 2.330 |
| 2.330 |
| 2.412 |
| 2.412 |
| 2.901 |
| 2.901 |
| 2.905 |
| 2.905 |
| 3.212 |
| 3.212 |
| 3.229 |
| 3.229 |
| 3.293 |
| 3.300 |
| 4.317 |
| 4.317 |
| 4.561 |
| 4.647 |
| 4.883 |
| 4.904 |
| 5.141 |
| Property |
Value |
| from where |
JVASP-13536 |
