• Formula : BaGaH5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.02301
    b = 4.60509
    c = 8.64471
    α = 90.0
    β = 90.131
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 56
  • Band gap = 3.2526 eV
    Direct Gap = 3.526 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 240693

Band structure with spin-orbit coupling