• Formula : Al2CuO4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.055
    b = 8.055
    c = 8.055
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.705
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ricerche sugli Spinelli.- II- I composti. Cu Al~2~ O~4~, Mg Al~2~ O~4~, Mg Fe~2~ O~4~, Zn Al~2~ O~4~, Zn Cr~2~ O~4~, Zn Fe~2~ O~4~, Mn Fe~2~ O~4~,
    Gazzetta Chimica Italiana 60, 389 (1930)

Band structure with spin-orbit coupling