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  1. Third-Parties
  2. MatprojStructure
  3. mp-1238517

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1238517
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'H', 'S', 'O']
  • Chemical System: Fe-H-Na-O-S
  • Density: 2.954980247995219
  • Atomic Density: 0.09638446660210287
  • Unit Cell Volume: 809.2590305240973
  • Molar Volume: 6.248040760406731
  • Full Formula: Na1 Fe9 H18 S6 O44
  • Reduced Formula: NaFe9H18(S3O22)2
  • Formula Anonymous: AB6C9D18E44
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -498.71330757
  • Final energy per atom: -6.393760353461539
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.