• Formula : Fe2AgS3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.6902
    b = 11.4497
    c = 6.4525
    α = 90.0
    β = 90.0
    γ = 90.242
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.034 eV
    Metallicity = 0.198
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of argentopyrite, AgFe2S3, and its relationship with cubanite Locality: Joachimstal, Bohemia, Czech Republic, type sample,
    American Mineralogist 94, 1727 (2009)

Band structure with spin-orbit coupling