Cu2I2Se2
MatHub2d-1460-Cu2I2Se2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.736 |
| Free energy / atom (eV) |
-2.456 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.714 | 4.803 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.686 | 4.671 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.788 eV |
| Vacuum level |
2.993 eV |
| VBM |
-2.788 eV |
| CBM |
-2.787 eV |
| Work function |
5.781 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.788 eV |
| Vacuum level |
2.993 eV |
| VBM |
-2.788 eV |
| CBM |
-2.787 eV |
| Work function |
5.781 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
61.842 |
13.744 |
0.000 |
| yy |
13.744 |
22.325 |
0.000 |
| xy |
0.000 |
0.000 |
1.458 |
| Phonon mode at Γ point (THz) |
| -0.511 |
| -0.023 |
| -0.010 |
| -0.003 |
| 0.485 |
| 1.211 |
| 1.399 |
| 1.676 |
| 1.896 |
| 2.164 |
| 2.809 |
| 3.423 |
| 3.755 |
| 5.020 |
| 5.041 |
| 5.048 |
| 5.122 |
| 5.208 |
| Property |
Value |
| from where |
c2db-106 |
