• Formula : Ba3V2O8
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.79067
    b = 5.79067
    c = 21.321
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 104
  • Band gap = 3.6786 eV
    Direct Gap = 3.872 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isolation of Two-Dimensional 2:1 Cation-Ordered Perovskite Units by Anion Vacancy Ordering in Ba6Na2Nb2P2O17,
    Inorganic Chemistry 47, 8444 (2008)

Band structure with spin-orbit coupling