• Formula : Sr3(SiAs2)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.205
    b = 16.83
    c = 7.376
    α = 90.0
    β = 122.46
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 0.8782 eV
    Direct Gap = 0.878 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zintl-Phasen mit komplexen Anionen: Sr3 Si2 As4 und Sr3 Ge2 As4,
    Angewandte Chemie (German Edition) 92, 480 (1980)

Band structure with spin-orbit coupling