• Formula : Sc2FeS4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.501
    b = 10.501
    c = 10.501
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.325
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude cristallographique du systeme Fe S - Sc2 S3. Preparations et structures de Fe Sc2 S4 et Fe0.85 Sc2.10 S4,
    Materials Research Bulletin 14, 249 (1979)

Band structure with spin-orbit coupling