• Formula : Ba3(PO4)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.696
    b = 7.696
    c = 7.696
    α = 42.58
    β = 42.58
    γ = 42.58
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 88
  • Band gap = 5.2617 eV
    Direct Gap = 5.291 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Note on the symmetry and cell of calcium orthovanadate,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 129, 459 (1969)

Band structure with spin-orbit coupling