• Formula : Mg3(PO8)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.034
    b = 13.407
    c = 4.657
    α = 90.0
    β = 105.09
    γ = 90.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.439
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of bobierrite and synthetic Mg3(PO4)2.8H2O,
    American Mineralogist 71, 1229 (1986)

Band structure with spin-orbit coupling