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  1. Third-Parties
  2. MatprojStructure
  3. mp-541423

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-541423
  • 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: 96
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: F-Fe-H-N-O-P
  • Density: 2.694573129079583
  • Atomic Density: 0.10365815328278094
  • Unit Cell Volume: 926.1210716161479
  • Molar Volume: 5.809616097994255
  • Full Formula: Fe8 P8 H32 N8 O32 F8
  • Reduced Formula: FePH4NO4F
  • Formula Anonymous: ABCDE4F4
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -609.04686397
  • Final energy per atom: -6.344238166354167
  • 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.