• Formula : Ag3AsS4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.801
    b = 6.973
    c = 6.567
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.619 eV
    Direct Gap = 0.619 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstrukturbestimmung von Ag3 As S4 (ein Vertreter des Strukturtyps Enargit, Cu3 As S4),
    Oesterreische Akademie der Wissenschaften, Mathematich-Naturwissenschaftliche Klasse, Sitzungsberichte 130, 27 (1993)

Band structure with spin-orbit coupling