• Formula : CoAs2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0669
    b = 5.8739
    c = 3.1346
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.927
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Safflorite, (Co,Ni,Fe)As~2~, isomorphous with marcasite,
    Acta Crystallographica Section E 64, i62 (2008)

Band structure with spin-orbit coupling