Se2Ta2
MatHub2d-1894-Se2Ta2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.392 |
| Free energy / atom (eV) |
-7.098 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.866 | 3.866 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.895 | 3.895 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.542 eV |
| Vacuum level |
1.773 eV |
| VBM |
-3.542 eV |
| CBM |
-3.542 eV |
| Work function |
5.315 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.542 eV |
| Vacuum level |
1.773 eV |
| VBM |
-3.542 eV |
| CBM |
-3.542 eV |
| Work function |
5.315 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.970 |
61.585 |
0.000 |
| yy |
61.585 |
65.970 |
0.000 |
| xy |
0.000 |
0.000 |
22.257 |
| Phonon mode at Γ point (THz) |
| -2.611 |
| -0.004 |
| -0.002 |
| -0.002 |
| 3.744 |
| 3.744 |
| 4.316 |
| 4.316 |
| 5.796 |
| 6.692 |
| 6.692 |
| 7.470 |
| Property |
Value |
| from where |
c2db-816 |
