• Formula : KAuSe
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.49423
    b = 8.107
    c = 6.672
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 1.7302 eV
    Direct Gap = 2.008 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von K Au S und K Au Se,
    Journal of the Less-Common Metals 128, 65 (1987)

Band structure with spin-orbit coupling