• Formula : P3Au2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.863
    b = 14.439
    c = 4.674
    α = 90.0
    β = 108.39
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.089 eV
    Metallicity = 0.119
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 8058

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes