• Formula : Zn2PHO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5517
    b = 5.7001
    c = 6.4707
    α = 102.67
    β = 102.81
    γ = 86.88
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 3.4318 eV
    Direct Gap = 3.541 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of synthetic tarbutite Zn2[PO4](OH) Locality: synthetic,
    Doklady Akademii Nauk SSSR 282, 314 (1985)

Band structure with spin-orbit coupling