C12Cs6H6

MatHub3d-22250-C12Cs6H6

Basic properties

Property Value
Space group (161, "'R3c'")
Magnetic False
Band gap (PBE) (eV) 4.57
Total energy (eV) -128.571
Total energy / atom (eV) -5.357

Lattice Parameters(from the source)

a, b, c (Å): 14.640 14.640 9.180
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 9.160 9.160 9.160
α, β, γ(°): 109.0 109.0 109.0

Deformation Potential

n_type (eV): 1.865
p_type (eV): 0.845

Energy and volume

C12Cs6H6
.
Property Value
Bulk-modulus 38.633 GPa

Density of States (DOS)







Electronic band structure (PBE)

C12Cs6H6
  
Property Value
Band gap 4.57 eV
Band degeneracy(CBM) 2.00
Band degeneracy(VBM) 2.00

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 41.30262
Eband_CBM -23.27666

Data source

Property Value
Source icsd-107490-C12Cs6H6