• Formula : Ca(AuF6)2
  • Space Group : P-4m2 (115)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.019
    b = 5.019
    c = 8.428
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 116
  • Band gap = 1.7901 eV
    Direct Gap = 1.888 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of fluoroaurates(V) earth alkali elements,
    Zhurnal Neorganicheskoi Khimii 35, 1970 (1990)

Band structure with spin-orbit coupling