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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213629

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-1213629
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Fe', 'S', 'N', 'O']
  • Chemical System: Fe-N-O-S
  • Density: 2.0743310825414683
  • Atomic Density: 0.06604095612315009
  • Unit Cell Volume: 1453.6434000286683
  • Molar Volume: 9.118797051893363
  • Full Formula: Fe4 S8 N4 O80
  • Reduced Formula: FeS2NO20
  • Formula Anonymous: ABC2D20
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -489.50660175
  • Final energy per atom: -5.0990271015625
  • 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.