• Formula : Fe(BW)2
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.69
    b = 5.69
    c = 3.162
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.601
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von W2 Fe B2 (Hochtemperaturform),
    Monatshefte fuer Chemie (-108,1977) 99, 1068 (1968)

Band structure with spin-orbit coupling