• Formula : Be2Fe
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.2224
    b = 4.2224
    c = 6.87
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.583
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Weak reflections in the Laves phase Fe Be2,
    Zeitschrift fuer Naturforschung, Teil A. Physikalische Chemie, Kosmophysik 48, 47 (1993)

Band structure with spin-orbit coupling