• Formula : CuSe2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0226
    b = 6.1957
    c = 3.7468
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.942
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compounds of the marcasite type crystal structure. IX. Structural data for FeAs2, FeSe2, NiAs2, NiSb2, and CuSe2 Locality: synthetic,
    Acta Chemica Scandinavica A 28, 996 (1974)

Band structure with spin-orbit coupling