• Formula : FeAsS
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.51
    b = 5.65
    c = 6.42
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 76
  • Band gap = 0.1573 eV
    Direct Gap = 0.372 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The symmetry and crystal structure of the minerals of the arsenopyrite group,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 95, 83 (1936)

Band structure with spin-orbit coupling