Cl2Co2S2

MatHub2d-1302-Cl2Co2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.42
Free energy (eV) -21.811
Free energy / atom (eV) -3.635

Lattice Parameters (basic)

a, b, c (Å): 3.309 4.439 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.294 4.493 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Co2S2
Property Value
Band gap 0.42 eV
E-fermi -3.712 eV
Vacuum level 2.552 eV
VBM -3.916 eV
CBM -3.500 eV
Work function 6.264 eV
Direct gap Yes

Density of States (DOS)

Cl2Co2S2



Vacuum potential

Cl2Co2S2
Property Value
Band gap 0.42 eV
E-fermi -3.712 eV
Vacuum level 2.552 eV
VBM -3.916 eV
CBM -3.500 eV
Work function 6.264 eV

Elastic constant

Cij (N/m) xx yy xy
xx 110.447 13.847 0.000
yy 13.847 99.415 0.000
xy 0.000 0.000 26.048
Phonon mode at Γ point (THz)
-0.011
-0.009
-0.003
2.309
3.320
3.332
5.050
6.557
6.615
6.682
6.859
8.685
8.897
9.856
10.306
10.325
10.518
10.917

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-64