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  1. Third-Parties
  2. MatprojStructure
  3. mp-697278

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-697278
  • 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: 48
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Al', 'H', 'O', 'F']
  • Chemical System: Al-Ca-F-H-Na-O
  • Density: 2.865881156391294
  • Atomic Density: 0.09326737527679188
  • Unit Cell Volume: 514.6494136620573
  • Molar Volume: 6.456856689842452
  • Full Formula: Na4 Ca4 Al4 H8 O4 F24
  • Reduced Formula: NaCaAlH2OF6
  • Formula Anonymous: ABCDE2F6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -273.48085139
  • Final energy per atom: -5.697517737291666
  • 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.