• Formula : AsI5F6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.529
    b = 18.568
    c = 8.32
    α = 90.0
    β = 128.51
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 164
  • Band gap = 1.2767 eV
    Direct Gap = 1.296 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 59115

Band structure with spin-orbit coupling