• Formula : CsCu2Cl3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.49
    b = 11.88
    c = 5.61
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 1.8641 eV
    Direct Gap = 1.864 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of Cs Cu2 Cl3 and Cs Ag2 I3,
    Acta Crystallographica (1,1948-23,1967) 7, 176 (1954)

Band structure with spin-orbit coupling