• Formula : Na(GeP)3
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.6276
    b = 8.4068
    c = 10.332
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 72
  • Band gap = 1.1803 eV
    Direct Gap = 1.490 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    NaGe3P3: a new ternary germanium phosphide featuring an unusual [Ge3P7] ring.,
    Dalton transactions (Cambridge, England : 2003) 41, 484 (2012)

Band structure with spin-orbit coupling