• Formula : Sr3(BO3)2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.0429
    b = 9.0429
    c = 12.5664
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 4.6712 eV
    Direct Gap = 4.688 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase relations in the ternary system SrO-TiO~2~-B~2~O~3~,
    Journal of Alloys Compounds 327, 10 (2001)

Band structure with spin-orbit coupling