• Formula : Fe3Se4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.208
    b = 3.541
    c = 11.281
    α = 90.0
    β = 91.807
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.354
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The magnetic structure of Fe3 Se4,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 24, 2435 (1970)

Band structure with spin-orbit coupling