• Formula : As(IF2)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.054
    b = 5.942
    c = 10.503
    α = 103.08
    β = 88.95
    γ = 100.35
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.4081 eV
    Direct Gap = 1.434 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray crystal structure of triiodine(1+) hexafluoroarsenate (V), I3 As F6,
    Inorganic Chemistry 20, 2169 (1981)

Band structure with spin-orbit coupling