• Formula : Ba(SnAu)2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7935
    b = 4.7935
    c = 11.213
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.854
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ordered BaAl4-Type Variants in the BaAuxSn4-x System: A Unified View on Their Phase Stabilities versus Valence Electron Counts.,
    Inorganic chemistry 53, 5875 (2014)

Band structure with spin-orbit coupling