• Formula : Ba(CuO)2
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.722
    b = 5.722
    c = 10.064
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 88
  • Band gap = 1.3364 eV
    Direct Gap = 1.336 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Ba Cu2 O2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 27, 296 (1972)

Band structure with spin-orbit coupling