• Formula : Cs3ZnCl5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.2421
    b = 9.2421
    c = 14.4928
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 148
  • Band gap = 4.4993 eV
    Direct Gap = 4.499 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tricaesium tetrachloridozincate(II) chloride,
    Acta Crystallographica Section E 63, i136 (2007)

Band structure with spin-orbit coupling