• Formula : Cs2Au2Se3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.769
    b = 13.44
    c = 7.178
    α = 90.0
    β = 90.69
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 1.449 eV
    Direct Gap = 1.456 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polychalcogenoaurates(I) with pseudo-onedimensional structures: preparation and crystal structure of Cs2 Au2 Se3,
    European Journal of Solid State Inorganic Chemistry 35, 101 (1998)

Band structure with spin-orbit coupling