Ta2Te6
MatHub2d-1712-Ta2Te6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-40.723 |
| Free energy / atom (eV) |
-5.090 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.737 | 5.947 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.755 | 6.018 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.722 eV |
| Vacuum level |
3.702 eV |
| VBM |
-0.724 eV |
| CBM |
-0.719 eV |
| Work function |
4.424 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.722 eV |
| Vacuum level |
3.702 eV |
| VBM |
-0.724 eV |
| CBM |
-0.719 eV |
| Work function |
4.424 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
85.774 |
21.764 |
0.000 |
| yy |
21.764 |
105.768 |
0.000 |
| xy |
0.000 |
0.000 |
20.511 |
| Phonon mode at Γ point (THz) |
| -0.703 |
| -0.002 |
| -0.001 |
| -0.001 |
| 1.565 |
| 1.745 |
| 1.793 |
| 2.109 |
| 2.266 |
| 2.815 |
| 2.863 |
| 3.002 |
| 3.086 |
| 3.167 |
| 3.538 |
| 3.746 |
| 4.122 |
| 4.482 |
| 4.522 |
| 4.590 |
| 4.612 |
| 5.016 |
| 5.942 |
| 5.972 |
| Property |
Value |
| from where |
c2db-1797 |
