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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196925

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-1196925
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'N', 'O', 'F']
  • Chemical System: F-Fe-H-N-O
  • Density: 1.974439846507891
  • Atomic Density: 0.1093068435341788
  • Unit Cell Volume: 457.4279009746143
  • Molar Volume: 5.509390414440937
  • Full Formula: Fe2 H24 N6 O6 F12
  • Reduced Formula: FeH12N3(OF2)3
  • Formula Anonymous: AB3C3D6E12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -264.91704219
  • Final energy per atom: -5.2983408438
  • 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.