• Formula : Ag3SbS3
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.0464
    b = 11.0464
    c = 8.7211
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 0.923 eV
    Direct Gap = 1.494 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The role of silver in the crystal structure of pyrargyrite: single crystal X-ray diffraction study,
    Journal of Geosciences 55, 161 (2010)

Band structure with spin-orbit coupling