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  1. Third-Parties
  2. MatprojStructure
  3. mp-773092

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-773092
  • 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: 124
  • Number of elements: 6
  • Element list: ['Al', 'Ni', 'H', 'N', 'O', 'F']
  • Chemical System: Al-F-H-N-Ni-O
  • Density: 2.04792720202475
  • Atomic Density: 0.11734971320826144
  • Unit Cell Volume: 1056.6706693175827
  • Molar Volume: 5.131789925478949
  • Full Formula: Al4 Ni4 H64 N4 O24 F24
  • Reduced Formula: AlNiH16N(OF)6
  • Formula Anonymous: ABCD6E6F16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -661.1212009
  • Final energy per atom: -5.331622587903225
  • 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.