Al2Mg1Se4
MatHub2d-37-Al2Mg1Se4
Property |
Value |
Space group |
(164, 'P-3m1') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
1.21 |
Free energy (eV) |
-29.730 |
Free energy / atom (eV) |
-4.247 |
Lattice Parameters (basic)
a, b, c (Å): | 3.900 | 3.900 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.919 | 3.919 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
1.21 eV |
E-fermi |
-1.286 eV |
Vacuum level |
3.402 eV |
VBM |
-1.537 eV |
CBM |
-0.322 eV |
Work function |
4.689 eV |
Direct gap |
Yes |
Property |
Value |
Band gap |
1.08 eV |
E-fermi |
-1.113 eV |
VBM |
-1.402 eV |
CBM |
-0.323 eV |
Free energy (eV) |
-29.802 |
Free energy / atom (eV) |
-4.257 |
Property |
Value |
Band gap |
1.21 eV |
E-fermi |
-1.286 eV |
Vacuum level |
3.402 eV |
VBM |
-1.537 eV |
CBM |
-0.322 eV |
Work function |
4.689 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
105.948 |
37.802 |
-0.000 |
yy |
37.802 |
105.948 |
0.000 |
xy |
-0.000 |
0.000 |
34.073 |
Phonon mode at Γ point (THz) |
-0.002 |
-0.002 |
-0.002 |
1.017 |
1.017 |
1.429 |
1.429 |
2.446 |
3.040 |
3.040 |
4.964 |
5.910 |
7.299 |
7.299 |
7.976 |
7.976 |
7.998 |
7.998 |
9.140 |
13.643 |
13.727 |
Property |
Value |
from where |
JVASP-7051 |