Co1Ga2S4

MatHub2d-528-Co1Ga2S4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -31.084
Free energy / atom (eV) -4.441

Lattice Parameters (basic)

a, b, c (Å): 3.606 3.606 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.684 3.684 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Co1Ga2S4
Property Value
Band gap 0.00 eV
E-fermi -1.037 eV
Vacuum level 4.028 eV
VBM -1.264 eV
CBM -0.222 eV
Work function 5.065 eV
Direct gap No

Density of States (DOS)

Co1Ga2S4



Electronic band structure with SOC (PBE+SOC)

Co1Ga2S4
Property Value
Band gap 1.15 eV
E-fermi -1.020 eV
VBM -1.287 eV
CBM -0.134 eV
Free energy (eV) -31.031
Free energy / atom (eV) -4.433

Vacuum potential

Co1Ga2S4
Property Value
Band gap 0.00 eV
E-fermi -1.037 eV
Vacuum level 4.028 eV
VBM -1.264 eV
CBM -0.222 eV
Work function 5.065 eV

Elastic constant

Cij (N/m) xx yy xy
xx 110.821 46.811 0.000
yy 46.811 110.821 -0.000
xy 0.000 -0.000 32.005
Phonon mode at Γ point (THz)
-0.036
-0.036
-0.006
0.488
0.488
1.164
1.164
2.717
2.865
4.581
4.581
6.599
6.599
8.355
8.355
8.369
8.407
8.407
8.758
11.976
12.898

Other Properties

Property Value
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