• Formula : Ag5SbS4
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.8329
    b = 12.458
    c = 8.5272
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 0.6855 eV
    Direct Gap = 0.723 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preferred ion diffusion pathways and activation energies for Ag in the crystal structure of stephanite, Ag5SbS4 Locality: Freiberg District, Saxony, Germany Note: y-coordinate of Sb altered by Bindi, June 2009,
    Mineralogical Magazine 73, 17 (2009)

Band structure with spin-orbit coupling