Cd1Ga1In1S4

MatHub2d-391-Cd1Ga1In1S4

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.63
Free energy (eV) -26.396
Free energy / atom (eV) -3.771

Lattice Parameters (basic)

a, b, c (Å): 3.887 3.887 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.889 3.889 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1Ga1In1S4
Property Value
Band gap 0.63 eV
E-fermi -1.494 eV
Vacuum level 3.629 eV
VBM -1.798 eV
CBM -1.172 eV
Work function 5.123 eV
Direct gap No

Density of States (DOS)

Cd1Ga1In1S4



Electronic band structure with SOC (PBE+SOC)

Cd1Ga1In1S4
Property Value
Band gap 0.61 eV
E-fermi -1.565 eV
VBM -1.793 eV
CBM -1.180 eV
Free energy (eV) -26.466
Free energy / atom (eV) -3.781

Vacuum potential

Cd1Ga1In1S4
Property Value
Band gap 0.63 eV
E-fermi -1.494 eV
Vacuum level 3.629 eV
VBM -1.798 eV
CBM -1.172 eV
Work function 5.123 eV

Elastic constant

Cij (N/m) xx yy xy
xx 101.108 36.382 -0.000
yy 36.382 101.108 0.000
xy -0.000 0.000 32.363
Phonon mode at Γ point (THz)
-0.036
-0.036
-0.006
0.639
0.639
1.063
1.063
2.728
4.243
4.583
4.583
5.542
5.542
6.973
6.973
7.383
7.383
7.904
8.025
11.467
13.138

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28112