• Formula : Ba(InAu)2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.755
    b = 4.712
    c = 12.368
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 232
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.938
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Transformation of AeIn4 Indides (Ae = Ba, Sr) into an AeAu2In2 Structure Type Through Gold Substitution,
    Inorganic Chemistry 46, 4592 (2007)

Band structure with spin-orbit coupling