• Formula : Cr3O
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.544
    b = 4.544
    c = 4.544
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.762
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray studies on vanadium and chromium oxides with low oxygen content,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 8, 221 (1954)

Band structure with spin-orbit coupling