• Formula : SrH4O3
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.7131
    b = 6.1981
    c = 3.6478
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 4.5819 eV
    Direct Gap = 4.590 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 15366

Band structure with spin-orbit coupling