• Formula : Al2(FeSi)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6512
    b = 6.3261
    c = 7.499
    α = 101.375
    β = 105.923
    γ = 101.237
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.087 eV
    Metallicity = 0.028
    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