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  1. Third-Parties
  2. MatprojStructure
  3. mp-1178334

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-1178334
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Fe', 'O', 'F']
  • Chemical System: F-Fe-O
  • Density: 4.472555660445521
  • Atomic Density: 0.0879800798467087
  • Unit Cell Volume: 204.5917670381993
  • Molar Volume: 6.844891219117581
  • Full Formula: Fe6 O4 F8
  • Reduced Formula: Fe3(OF2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -124.76498702
  • Final energy per atom: -6.931388167777778
  • 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.