• Formula : CaCu2O3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.85
    b = 4.11
    c = 3.47
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.954
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Erdalkalimetall-Oxocuprate. I. Zur Kenntnis von Ca Cu2 O3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 370, 134 (1969)

Band structure with spin-orbit coupling