• Formula : Ba3(AsO4)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7672
    b = 5.7672
    c = 21.163
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 88
  • Band gap = 4.531 eV
    Direct Gap = 4.737 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Synthese und Kristallstruktur von Bariumboroarsenat Ba(BAsO5) mit einem Beitrag uber Bariumorthoarsenat Ba3(AsO4)2,
    Zeitschrift fur Naturforschung B 51, 722 (1996)

Band structure with spin-orbit coupling