Cl2S2V2

MatHub2d-1406-Cl2S2V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.46
Free energy (eV) -32.430
Free energy / atom (eV) -5.405

Lattice Parameters (basic)

a, b, c (Å): 3.355 4.811 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.458 4.989 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2S2V2
Property Value
Band gap 0.46 eV
E-fermi -3.684 eV
Vacuum level 2.345 eV
VBM -3.932 eV
CBM -3.473 eV
Work function 6.029 eV
Direct gap Yes

Density of States (DOS)

Cl2S2V2



Electronic band structure with SOC (PBE+SOC)

Cl2S2V2
Property Value
Band gap 0.48 eV
E-fermi -3.699 eV
VBM -3.964 eV
CBM -3.483 eV
Free energy (eV) -32.454
Free energy / atom (eV) -5.409

Vacuum potential

Cl2S2V2
Property Value
Band gap 0.46 eV
E-fermi -3.684 eV
Vacuum level 2.345 eV
VBM -3.932 eV
CBM -3.473 eV
Work function 6.029 eV

Elastic constant

Cij (N/m) xx yy xy
xx 65.562 9.283 0.000
yy 9.283 69.244 0.000
xy 0.000 0.000 13.152
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-409