• Formula : Al2Fe3Si4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.6687
    b = 12.385
    c = 10.147
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.933
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Triclinic Fe~3~Al~2~Si~3~ and Orthorhombic Fe~3~Al~2~Si~4~ with New Structure Types,
    Acta Crystallographica Section C 52, 2964 (1996)

Band structure with spin-orbit coupling