• Formula : Au2S
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.02057
    b = 5.02057
    c = 5.02057
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 0.9644 eV
    Direct Gap = 0.964 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and electrical properties of Au2 S,
    Solid State Ionics 79, 60 (1995)

Band structure with spin-orbit coupling