Pt2Ta2Te10
MatHub2d-1667-Pt2Ta2Te10
| Property |
Value |
| Space group |
(6, 'Pm') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.468 |
| Free energy / atom (eV) |
-4.319 |
Lattice Parameters (basic)
| a, b, c (Å): | 15.599 | 3.788 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 15.883 | 3.939 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.349 eV |
| Vacuum level |
2.246 eV |
| VBM |
-2.350 eV |
| CBM |
-2.349 eV |
| Work function |
4.595 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.349 eV |
| Vacuum level |
2.246 eV |
| VBM |
-2.350 eV |
| CBM |
-2.349 eV |
| Work function |
4.595 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.952 |
10.152 |
0.000 |
| yy |
10.152 |
16.547 |
0.000 |
| xy |
0.000 |
0.000 |
-5.051 |
| Phonon mode at Γ point (THz) |
| -0.987 |
| -0.361 |
| -0.226 |
| -0.086 |
| 0.113 |
| 0.135 |
| 0.229 |
| 0.582 |
| 0.693 |
| 0.722 |
| 0.943 |
| 1.261 |
| 1.448 |
| 1.495 |
| 1.712 |
| 1.862 |
| 1.902 |
| 2.052 |
| 2.447 |
| 2.463 |
| 2.471 |
| 2.570 |
| 2.752 |
| 2.809 |
| 3.056 |
| 3.183 |
| 3.343 |
| 3.554 |
| 3.782 |
| 3.961 |
| 4.075 |
| 4.219 |
| 4.268 |
| 4.426 |
| 4.518 |
| 4.595 |
| 4.890 |
| 5.048 |
| 5.456 |
| 5.494 |
| 5.600 |
| 5.777 |
| Property |
Value |
| from where |
JVASP-19992 |
