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  1. Third-Parties
  2. MatprojStructure
  3. mp-696951

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-696951
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 4
  • Element list: ['Fe', 'H', 'O', 'F']
  • Chemical System: F-Fe-H-O
  • Density: 3.018369237793681
  • Atomic Density: 0.086909670712138
  • Unit Cell Volume: 195.6053896039643
  • Molar Volume: 6.929195232998316
  • Full Formula: Fe3 H4 O2 F8
  • Reduced Formula: Fe3H4(OF4)2
  • Formula Anonymous: A2B3C4D8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -100.64694614
  • Final energy per atom: -5.920408596470588
  • 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.