• Formula : Ba2CuBrO2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.281
    b = 4.281
    c = 29.41699
    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 = 2.3456 eV
    Direct Gap = 2.346 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ba2 Cu O2 I: Eine Verbindung mit neuem Strukturtyp und ein Beitrag ueber Ba2 Cu O2 Br mit Ba2 Cu O2 Cl-Struktur,
    Journal of the Less-Common Metals 158, 311 (1990)

Band structure with spin-orbit coupling