Se2Ta4
MatHub2d-1895-Se2Ta4
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-49.779 |
| Free energy / atom (eV) |
-8.296 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.387 | 3.387 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.419 | 3.419 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.247 eV |
| Vacuum level |
3.474 eV |
| VBM |
-0.247 eV |
| CBM |
-0.246 eV |
| Work function |
3.721 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.247 eV |
| Vacuum level |
3.474 eV |
| VBM |
-0.247 eV |
| CBM |
-0.246 eV |
| Work function |
3.721 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
202.702 |
90.285 |
-0.000 |
| yy |
90.285 |
202.702 |
0.000 |
| xy |
-0.000 |
0.000 |
90.492 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| 0.001 |
| 1.063 |
| 1.063 |
| 2.349 |
| 2.349 |
| 2.704 |
| 4.318 |
| 4.318 |
| 4.431 |
| 4.431 |
| 4.721 |
| 4.721 |
| 4.799 |
| 5.138 |
| 5.402 |
| 5.882 |
| Property |
Value |
| from where |
JVASP-13541 |
