• Formula : Sr5As3H
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.917
    b = 8.917
    c = 7.302
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 132
  • Band gap = 0.7644 eV
    Direct Gap = 0.836 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen in polar intermetallics. Binary pnictides of divalent metals with Mn5 Si3-type structures and their isotypic ternary hydride solutions,
    Chemistry of Materials (1,1989-) 18, 4782 (2006)

Band structure with spin-orbit coupling