• Formula : NaYPO4F
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.944
    b = 6.93
    c = 6.469
    α = 90.0
    β = 106.11
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 5.7036 eV
    Direct Gap = 5.731 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51463

Band structure with spin-orbit coupling