• Formula : Cs3NiCl5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.224
    b = 9.224
    c = 14.551
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.280
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Caesium Nickel(II) Trichloride, CsNiCl~3~, and Tricaesium Nickel(II) Pentachloride, Cs~3~NiCl~5~,
    Acta Crystallographica Section C 54, 704 (1998)

Band structure with spin-orbit coupling