• Formula : Na3As
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.835
    b = 6.835
    c = 6.835
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 0.5854 eV
    Direct Gap = 0.585 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase transition of Na~3~As under pressure,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 45, 1388 (1990)

Band structure with spin-orbit coupling