• Formula : AgAsS2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.98
    b = 13.98
    c = 9.12
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 1.3242 eV
    Direct Gap = 1.467 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of trechmannite, AgAsS2 Locality: Lengenbach quarry, Binnatal, Canton Wallis, Switzerland,
    Zeitschrift fur Kristallographie 129, 163 (1969)

Band structure with spin-orbit coupling