• Formula : Al3FeSi2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.061
    b = 6.061
    c = 9.525
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.483
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    FeAl~3~Si~2~,
    Acta Crystallographica Section C 51, 177 (1995)

Band structure with spin-orbit coupling