• Formula : FeSi2
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.863
    b = 7.791
    c = 7.833
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 0.7214 eV
    Direct Gap = 0.791 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline du disilicure de fer, Fe Si2 beta,
    Acta Crystallographica B (24,1968-38,1982) 27, 1209 (1971)

Band structure with spin-orbit coupling