• Formula : CsCdBr3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.861
    b = 7.861
    c = 6.726
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 2.7458 eV
    Direct Gap = 2.746 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    About the crystal structure of cesium cadmium tribromide and some observations on crystals of cesium cadmium trichloride,
    Acta Chemica Scandinavica, Series A: (28,1974-) 31, 669 (1977)

Band structure with spin-orbit coupling