• Formula : Na3AuS2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.623
    b = 7.623
    c = 16.672
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.363 eV
    Direct Gap = 2.771 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von Na3 Au S2. Ein Thioaurat mit isolierten Anionen,
    Journal of the Less-Common Metals 132, 173 (1987)

Band structure with spin-orbit coupling