• Formula : IrF3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.418
    b = 5.418
    c = 5.418
    α = 54.13
    β = 54.13
    γ = 54.13
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 1.079 eV
    Direct Gap = 1.198 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of the trifluorides of iron, cobalt, ruthenium, rhodium, palladium and iridium,
    Acta Crystallographica (1,1948-23,1967) 10, 63 (1957)

Band structure with spin-orbit coupling