Cl2Se2V2

MatHub2d-1414-Cl2Se2V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.19
Free energy (eV) -30.459
Free energy / atom (eV) -5.077

Lattice Parameters (basic)

a, b, c (Å): 3.422 5.142 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.602 5.165 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Se2V2
Property Value
Band gap 0.19 eV
E-fermi -3.507 eV
Vacuum level 2.204 eV
VBM -3.597 eV
CBM -3.412 eV
Work function 5.712 eV
Direct gap Yes

Density of States (DOS)

Cl2Se2V2



Electronic band structure with SOC (PBE+SOC)

Cl2Se2V2
Property Value
Band gap 0.15 eV
E-fermi -3.504 eV
VBM -3.574 eV
CBM -3.427 eV
Free energy (eV) -30.521
Free energy / atom (eV) -5.087

Vacuum potential

Cl2Se2V2
Property Value
Band gap 0.19 eV
E-fermi -3.507 eV
Vacuum level 2.204 eV
VBM -3.597 eV
CBM -3.412 eV
Work function 5.712 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.579 11.229 0.000
yy 11.229 76.243 0.000
xy 0.000 0.000 16.737
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-410