• Formula : Ba2P7Cl
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.3294
    b = 6.8048
    c = 11.7094
    α = 90.0
    β = 95.267
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 1.3959 eV
    Direct Gap = 1.770 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426193

Band structure with spin-orbit coupling