• Formula : Al4CO4
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.76
    b = 8.537
    c = 9.121
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 80
  • Band gap = 3.8694 eV
    Direct Gap = 3.958 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of aluminium tetroxycarbide,
    Acta Crystallographica (1,1948-23,1967) 16, 177 (1963)

Band structure with spin-orbit coupling