C4Cl4H12O4S4

MatHub3d-19870-C4Cl4H12O4S4

Basic properties

Property Value
Space group (14, "'P2_1/c'")
Magnetic False
Band gap (PBE) (eV) 2.53
Total energy (eV) -131.887
Total energy / atom (eV) -4.710

Lattice Parameters(from the source)

a, b, c (Å): 5.280 8.290 10.230
α, β, γ(°): 90.0 121.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 5.480 8.980 10.770
α, β, γ(°): 90.0 121.0 90.0

Deformation Potential

n_type (eV): -9.986
p_type (eV): -8.025

Energy and volume

C4Cl4H12O4S4
.
Property Value
Bulk-modulus 54.682 GPa

Density of States (DOS)







Electronic band structure (PBE)

C4Cl4H12O4S4
  
Property Value
Band gap 2.53 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 1.00

Electric transport properties

n-type Seebeck coefficient (700K)



p-type Seebeck coefficient (700K)
n-type conductivity (700K)



p-type conductivity (700K)
n-type power factor (700K)



p-type power factor (700K)

Bonding information







Eband_VBM 10.98473
Eband_CBM -4.55812

Data source

Property Value
Source icsd-107497-C4Cl4H12O4S4