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  1. Third-Parties
  2. MatprojStructure
  3. mp-752802

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-752802
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Fe', 'O', 'F']
  • Chemical System: F-Fe-O
  • Density: 3.7455327317307057
  • Atomic Density: 0.07743265802658525
  • Unit Cell Volume: 219.5456081872241
  • Molar Volume: 7.777262092607482
  • Full Formula: Fe5 O4 F8
  • Reduced Formula: Fe5(OF2)4
  • Formula Anonymous: A4B5C8
  • Spacegroup Number: 22
  • Spacegroup Symbol: F222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -113.46850862
  • Final energy per atom: -6.674618154117646
  • 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.