• Formula : SrLiAs
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.6458
    b = 4.5158
    c = 8.0403
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 0.996 eV
    Direct Gap = 0.996 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Structure, and Properties of Two Zintl Phases around the Composition SrLiAs,
    Inorganic Chemistry 52, 8971 (2013)

Band structure with spin-orbit coupling