• Formula : Ba3P4
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 14.851
    b = 18.236
    c = 6.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 0.4285 eV
    Direct Gap = 0.429 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 38322

Band structure with spin-orbit coupling

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