• Formula : Ba2CuClO2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.264
    b = 4.264
    c = 28.56999
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 2.3733 eV
    Direct Gap = 2.373 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ein Oxohalogenocuprat(I): Ba2 Cu O2 Cl,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 430, 250 (1977)

Band structure with spin-orbit coupling