• Formula : CsAs4F13
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.568
    b = 9.568
    c = 6.726
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 5.3746 eV
    Direct Gap = 5.560 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling