• Formula : MnFeAs
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.7429
    b = 3.7429
    c = 5.9947
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.042
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and magnetism in the polymorphous Mn Fe As,
    Journal of Alloys Compd. 317, 274 (2001)

Band structure with spin-orbit coupling