• Formula : BaLi2Mg(PO4)2
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.027
    b = 5.027
    c = 7.179
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 84
  • Band gap = 5.9892 eV
    Direct Gap = 6.088 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 236294

Band structure with spin-orbit coupling