• Formula : BaMo(PO4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.211
    b = 5.2757
    c = 7.816
    α = 90.0
    β = 94.778
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.057 eV
    Metallicity = 0.693
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A Mo(IV) monophosphate, Ba Mo (P O4)2, with the yavapaiite layer structure,
    Journal of Solid State Chemistry 116, 364 (1995)

Band structure with spin-orbit coupling