• Formula : BaAu
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.331
    b = 4.9309
    c = 6.3928
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.453
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigation of the quasi binary system Ba Au - Ba Pt,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 635, 70 (2009)

Band structure with spin-orbit coupling