Pt2Te6
MatHub2d-1668-Pt2Te6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.945 |
| Free energy / atom (eV) |
-3.493 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.658 | 3.916 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.616 | 3.932 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.971 eV |
| Vacuum level |
3.279 eV |
| VBM |
-0.973 eV |
| CBM |
-0.971 eV |
| Work function |
4.250 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.971 eV |
| Vacuum level |
3.279 eV |
| VBM |
-0.973 eV |
| CBM |
-0.971 eV |
| Work function |
4.250 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.248 |
11.311 |
0.000 |
| yy |
11.311 |
65.432 |
0.000 |
| xy |
0.000 |
0.000 |
-2.415 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.004 |
| -0.002 |
| 0.318 |
| 0.440 |
| 0.473 |
| 0.778 |
| 1.386 |
| 1.833 |
| 1.896 |
| 2.722 |
| 2.880 |
| 3.342 |
| 3.510 |
| 3.666 |
| 3.828 |
| 3.830 |
| 4.223 |
| 4.716 |
| 4.851 |
| 5.225 |
| 5.281 |
| 5.363 |
| 5.372 |
| Property |
Value |
| from where |
c2db-1778 |
