• Formula : Fe
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.346
    b = 2.346
    c = 3.808
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.553
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Study of laser heated iron using third generation synchrotron X-ray radiation facility with imaging plate at high pressures Sample epsilon iron phase: P = 61 GPa, T = 1550 K,
    Physics and Chemistry of Minerals 26, 539 (1999)

Band structure with spin-orbit coupling