Pr2Te6
MatHub2d-1860-Pr2Te6
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-36.316 |
| Free energy / atom (eV) |
-4.539 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.416 | 4.416 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.411 | 4.411 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.167 eV |
| Vacuum level |
4.585 eV |
| VBM |
-0.171 eV |
| CBM |
-0.163 eV |
| Work function |
4.752 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.167 eV |
| Vacuum level |
4.585 eV |
| VBM |
-0.171 eV |
| CBM |
-0.163 eV |
| Work function |
4.752 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
113.935 |
69.239 |
-0.000 |
| yy |
69.239 |
113.935 |
0.000 |
| xy |
-0.000 |
0.000 |
63.620 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.002 |
| 0.734 |
| 0.734 |
| 1.423 |
| 1.508 |
| 1.508 |
| 1.849 |
| 1.849 |
| 2.486 |
| 2.487 |
| 2.670 |
| 3.070 |
| 3.615 |
| 3.679 |
| 3.679 |
| 3.789 |
| 3.789 |
| 3.918 |
| 4.170 |
| 4.170 |
| 4.186 |
| 4.186 |
| Property |
Value |
| from where |
JVASP-6421 |
