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  1. Third-Parties
  2. MatprojStructure
  3. mp-863003

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-863003
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 53
  • Number of elements: 8
  • Element list: ['Na', 'Al', 'Fe', 'Si', 'B', 'H', 'O', 'F']
  • Chemical System: Al-B-F-Fe-H-Na-O-Si
  • Density: 3.232390442334303
  • Atomic Density: 0.0977570794302541
  • Unit Cell Volume: 542.160223166379
  • Molar Volume: 6.160311657322541
  • Full Formula: Na1 Al6 Fe3 Si6 B3 H3 O30 F1
  • Reduced Formula: NaAl6Fe3Si6B3H3O30F
  • Formula Anonymous: ABC3D3E3F6G6H30
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -415.61433921
  • Final energy per atom: -7.84177998509434
  • 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.