• Formula : FeAs2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3001
    b = 5.9838
    c = 2.8821
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 0.2868 eV
    Direct Gap = 0.618 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstrukturen des lollingits FeAs2 und des pyrits RuTe2 Locality: synthetic,
    Zeitschrift fur Anorganische und Allgemeine Chemie 554, 87 (1987)

Band structure with spin-orbit coupling