Ga2S4V1

MatHub2d-620-Ga2S4V1

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -35.148
Free energy / atom (eV) -5.021

Lattice Parameters (basic)

a, b, c (Å): 3.600 3.600 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.712 3.712 30.000
α, β, γ (°): 90.000 90.000 120.000
Ga2S4V1
Property Value
Band gap 0.00 eV
E-fermi -0.464 eV
Vacuum level 3.991 eV
VBM -0.634 eV
CBM -0.301 eV
Work function 4.455 eV
Direct gap No
Ga2S4V1
Property Value
Band gap 0.33 eV
E-fermi -0.470 eV
VBM -0.640 eV
CBM -0.308 eV
Free energy (eV) -35.171
Free energy / atom (eV) -5.024
Ga2S4V1
Property Value
Band gap 0.00 eV
E-fermi -0.464 eV
Vacuum level 3.991 eV
VBM -0.634 eV
CBM -0.301 eV
Work function 4.455 eV
Cij (N/m) xx yy xy
xx 94.636 30.176 0.000
yy 30.176 94.636 -0.000
xy 0.000 -0.000 32.230
Phonon mode at Γ point (THz)
-0.018
-0.018
-0.010
0.963
0.963
1.610
1.610
3.117
5.692
5.692
5.843
7.463
7.463
8.252
8.252
8.428
8.459
8.459
8.685
11.960
12.948

Property Value
from where sz.tsinghua-108