• Formula : Fe2As
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.627
    b = 3.627
    c = 5.973
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.749
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Cu2 Sb and Fe2 As,
    Arkiv foer Kemi, Mineralogi och Geologi, B 12, 1 (1935)

Band structure with spin-orbit coupling