• Formula : CsAuSe
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.165
    b = 8.625
    c = 6.862
    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 = 1.5866 eV
    Direct Gap = 1.850 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Synthese und Kristallstruktur von Alkalimetall-Gold-Chalcogeniden AAuX mit A=Na,K,Rb oder Cs und X = S, Se oder Te,
    Journal of Alloys Compd. 184, 87 (1992)

Band structure with spin-orbit coupling