Se6Ta2
MatHub2d-1705-Se6Ta2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-46.103 |
| Free energy / atom (eV) |
-5.763 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.496 | 5.385 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.513 | 5.416 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.939 eV |
| Vacuum level |
2.943 eV |
| VBM |
-1.947 eV |
| CBM |
-1.938 eV |
| Work function |
4.882 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.939 eV |
| Vacuum level |
2.943 eV |
| VBM |
-1.947 eV |
| CBM |
-1.938 eV |
| Work function |
4.882 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
138.249 |
21.083 |
0.000 |
| yy |
21.083 |
119.204 |
-0.000 |
| xy |
0.000 |
-0.000 |
31.830 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.001 |
| 0.001 |
| 0.875 |
| 1.956 |
| 2.734 |
| 2.778 |
| 2.942 |
| 3.702 |
| 3.967 |
| 4.247 |
| 4.313 |
| 4.326 |
| 4.396 |
| 4.464 |
| 5.144 |
| 5.376 |
| 5.483 |
| 5.983 |
| 6.125 |
| 6.187 |
| 6.605 |
| 7.570 |
| 7.614 |
| Property |
Value |
| from where |
c2db-1796 |
