• Formula : Ca5Au4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.028
    b = 8.019
    c = 7.727
    α = 90.0
    β = 109.16
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 188
  • Band gap = 0.0 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.321
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca7 Au3 and Ca5 Au4, two structures closely related to the Th7 Fe3 and Pu5 Rh4 types,
    Journal of Solid State Chemistry 59, 65 (1985)

Band structure with spin-orbit coupling