• Formula : BaNaH3Pd
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.048
    b = 6.048
    c = 6.061
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.5304 eV
    Direct Gap = 1.872 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The first trigonal planar transition metal-hydrogen complex in NaBaPdH3,
    Inorganic Chemistry 37, 2900 (1998)

Band structure with spin-orbit coupling