• Formula : OsO2F3
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.4057
    b = 5.0131
    c = 12.1373
    α = 90.0
    β = 99.896
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 196
  • Band gap = 0.5633 eV
    Direct Gap = 0.583 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Osmium(VII) Fluorine Compounds,
    Inorganic Chemistry 45, 7929 (2006)

Band structure with spin-orbit coupling