• Formula : LiAuS
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.9252
    b = 8.9686
    c = 11.2062
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.05 eV
    Direct Gap = 1.050 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses and Structures of LiAuS and Li3AuS2,
    Inorganic Chemistry 40, 1397 (2001)

Band structure with spin-orbit coupling