• Formula : Fe(BMo)2
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.807
    b = 5.807
    c = 3.142
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.774
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isothermal section of the molybdenum-iron-boron system,
    Poroshkovaya Metallurgiya 5, 305 (1966)

Band structure with spin-orbit coupling