• Formula : Li3AuS2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7689
    b = 11.287
    c = 6.2813
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 1.7845 eV
    Direct Gap = 1.785 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