Ba2Cl1Cu1O2

MatHub3d-12385-Ba2Cl1Cu1O2

Basic properties

Property Value
Space group (166, "'R-3m'")
Magnetic False
Band gap (PBE) (eV) 2.65
Total energy (eV) -30.698
Total energy / atom (eV) -5.116

Lattice Parameters(from the source)

a, b, c (Å): 4.260 4.260 28.570
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 9.930 9.930 9.930
α, β, γ(°): 25.0 25.0 25.0

Deformation Potential

n_type (eV): 0.089
p_type (eV): 2.890

Energy and volume

Ba2Cl1Cu1O2
.
Property Value
Bulk-modulus 49.721 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ba2Cl1Cu1O2
  
Property Value
Band gap 2.65 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 3.00

Data source

Property Value
Source icsd-1038-Ba2Cl1Cu1O2