• Formula : Ba3SiO5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.3023
    b = 7.3023
    c = 11.2178
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 3.5175 eV
    Direct Gap = 3.553 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of tribarium silicate,
    Acta Crystallographica B (24,1968-38,1982) 34, 649 (1978)

Band structure with spin-orbit coupling