• Formula : FePS3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.934
    b = 10.28
    c = 6.772
    α = 90.0
    β = 107.2
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 62
  • Band gap = 0.1373 eV
    Direct Gap = 0.173 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Kristallstrukturen von Fe2 P2 Se6 und Fe2 P2 S6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 401, 97 (1973)

Band structure with spin-orbit coupling