• Formula : NaAsS2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.867
    b = 11.305
    c = 5.586
    α = 90.0
    β = 92.95
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 1.4835 eV
    Direct Gap = 1.565 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na As S2, a synthetic sulfosalt related to the Na Cl type,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (145,1977-148,1979) 146, 43 (1977)

Band structure with spin-orbit coupling