• Formula : FeBi4S7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.823
    b = 3.987
    c = 11.878
    α = 90.0
    β = 104.38
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 110
  • Band gap = 0.0 eV
    Direct Gap = 0.045 eV
    Metallicity = 0.019
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    From One-Dimensional Linear Chain to Two-Dimensional Layered Chalcogenides XBi4S7(X = Mn, Fe): Syntheses, Crystal and Electronic Structures, and Physical Properties,
    Crystal Growth & Design 13, 4118 (2013)

Band structure with spin-orbit coupling