• Formula : Ag3PS4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.647
    b = 6.858
    c = 6.506
    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 = 1.1228 eV
    Direct Gap = 1.123 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ag5 P S4 Cl2 and Ag15 (P S4)4 Cl3 - crystal structures and their relation to Ag3 P S4,
    Solid State Sciences 9, 213 (2007)

Band structure with spin-orbit coupling