• Formula : CaBi2(CO4)2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.7729
    b = 3.7742
    c = 21.726
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.446
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A solution to the crystal structures of bismutite and beyerite,
    The Canadian Mineralogist 40, 693 (2002)

Band structure with spin-orbit coupling