• Formula : BaBePO4F
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.889
    b = 16.814
    c = 6.902
    α = 90.01
    β = 89.99
    γ = 90.32
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 6.2132 eV
    Direct Gap = 6.473 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 200922

Band structure with spin-orbit coupling