• Formula : Fe2Si
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.052
    b = 4.052
    c = 5.085
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.517
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural stability of Fe5Si3 and Ni2Si studied by high-pressure X-ray diffraction and ab initio total-energy calculations,
    Physical Review B - Condensed Matter 77, 094113 (2008)

Band structure with spin-orbit coupling