S6Ta2
MatHub2d-1692-S6Ta2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-51.021 |
| Free energy / atom (eV) |
-6.378 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.364 | 4.982 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.385 | 4.933 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.819 eV |
| Vacuum level |
3.273 eV |
| VBM |
-1.820 eV |
| CBM |
-1.809 eV |
| Work function |
5.093 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.819 eV |
| Vacuum level |
3.273 eV |
| VBM |
-1.820 eV |
| CBM |
-1.809 eV |
| Work function |
5.093 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
166.795 |
20.680 |
0.000 |
| yy |
20.680 |
177.687 |
0.000 |
| xy |
0.000 |
0.000 |
42.883 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.005 |
| -0.004 |
| 1.889 |
| 2.561 |
| 3.505 |
| 4.950 |
| 5.194 |
| 5.857 |
| 6.298 |
| 7.203 |
| 7.245 |
| 7.310 |
| 7.603 |
| 7.816 |
| 7.881 |
| 8.479 |
| 9.253 |
| 9.320 |
| 10.269 |
| 10.276 |
| 10.490 |
| 11.102 |
| 11.187 |
| Property |
Value |
| from where |
c2db-1795 |
