• Formula : NaCaSiHO4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.70751
    b = 7.04953
    c = 5.4693
    α = 90.0
    β = 122.3649
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 4.5756 eV
    Direct Gap = 4.578 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 97911

Band structure with spin-orbit coupling