• Formula : YOF
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.797
    b = 3.797
    c = 18.89
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 4.9065 eV
    Direct Gap = 4.907 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of stoichiometric yttrium oxyfluoride, Y O F,
    Acta Crystallographica B (24,1968-38,1982) 26, 2129 (1970)

Band structure with spin-orbit coupling