• Formula : Ag3AsS3
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.767
    b = 10.767
    c = 8.713
    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 = 1.0119 eV
    Direct Gap = 1.589 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase transitions in proustite I. Structural studies Sample: T = 35 K,
    Phase Transition 6, 1 (1985)

Band structure with spin-orbit coupling