• Formula : Ba3Cr2O8
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.745
    b = 5.745
    c = 21.3883
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.359
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Barium chromium oxide, Ba~3~Cr~2~O~8~, as grown by the traveling solvent floating-zone technique,
    Acta Crystallographica Section E 63, i196 (2007)

Band structure with spin-orbit coupling