• Formula : H2SeO3
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.6794
    b = 5.0988
    c = 5.7743
    α = 102.252
    β = 91.594
    γ = 98.054
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 52
  • Band gap = 4.457 eV
    Direct Gap = 4.683 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 427359

Band structure with spin-orbit coupling