• Formula : InAgS2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.9972
    b = 8.2733
    c = 6.6939
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.7495 eV
    Direct Gap = 0.751 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Simultaneous Rietveld refinement of three phases in the Ag-In-S semiconducting system from x-ray powder diffraction,
    Materials Research Bulletin 36, 2507 (2001)

Band structure with spin-orbit coupling