• Formula : FeSi2
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.69
    b = 2.69
    c = 5.08
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.052
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Om jarn-kisellegeringarnas byggnad,
    Jernkontorets Annaler 107, 121 (1923)

Band structure with spin-orbit coupling