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  1. Third-Parties
  2. MatprojStructure
  3. mp-759080

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-759080
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Fe', 'O', 'F']
  • Chemical System: F-Fe-O
  • Density: 4.330218969435847
  • Atomic Density: 0.08611751480356078
  • Unit Cell Volume: 418.03342888050315
  • Molar Volume: 6.99293375306622
  • Full Formula: Fe12 O12 F12
  • Reduced Formula: FeOF
  • Formula Anonymous: ABC
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -257.61452632
  • Final energy per atom: -7.155959064444444
  • 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.