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  1. Third-Parties
  2. MatprojStructure
  3. mp-18401

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-18401
  • 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: 50
  • Number of elements: 7
  • Element list: ['Na', 'Al', 'Fe', 'Si', 'B', 'O', 'F']
  • Chemical System: Al-B-F-Fe-Na-O-Si
  • Density: 3.2217765908750575
  • Atomic Density: 0.09218496248459393
  • Unit Cell Volume: 542.3878109008947
  • Molar Volume: 6.5326714875069
  • Full Formula: Na1 Al6 Fe3 Si6 B3 O30 F1
  • Reduced Formula: NaAl6Fe3Si6B3O30F
  • Formula Anonymous: ABC3D3E6F6G30
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -402.31558381
  • Final energy per atom: -8.0463116762
  • 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.