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  1. Third-Parties
  2. MatprojStructure
  3. mp-699478

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-699478
  • 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: 88
  • Number of elements: 4
  • Element list: ['Fe', 'H', 'N', 'F']
  • Chemical System: F-Fe-H-N
  • Density: 1.9470104090075544
  • Atomic Density: 0.11518322657639077
  • Unit Cell Volume: 764.000129321238
  • Molar Volume: 5.228313999353066
  • Full Formula: Fe4 H48 N12 F24
  • Reduced Formula: FeH12(NF2)3
  • Formula Anonymous: AB3C6D12
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -457.51169054
  • Final energy per atom: -5.198996483409091
  • 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.