• Formula : NaAuSe2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.991
    b = 8.374
    c = 6.724
    α = 90.0
    β = 105.23
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 0.9668 eV
    Direct Gap = 1.097 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the dissolution of gold in K2 Qx and Na2 Qx fluxes (Q = S, Se). Formation of K Au S5, K Au Se5, Cs Au Se3, K Au Se2 and Na Au Se2: low-dimensional Au(+) and Au(3+) compounds with poly- and mono-chalcogenide ligands,
    Journal of Alloys Compd. 257, 137 (1997)

Band structure with spin-orbit coupling