• Formula : Ba3(SiAs2)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.538
    b = 17.425
    c = 7.701
    α = 90.0
    β = 122.45
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 0.7517 eV
    Direct Gap = 0.757 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 41183

Band structure with spin-orbit coupling