• Formula : FeAs
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.403
    b = 5.9488
    c = 3.2902
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.486
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Room- and high-pressure crystal chemistry of CoAs and FeAs Locality: synthetic Note: anisoB's taken from ICSD Sample: P = 6.10 GPa,
    Acta Crystallographica, Section B 40, 14 (1984)

Band structure with spin-orbit coupling