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  1. Third-Parties
  2. MatprojStructure
  3. mp-17944

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-17944
  • 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: 27
  • Number of elements: 4
  • Element list: ['Na', 'Ca', 'Al', 'F']
  • Chemical System: Al-Ca-F-Na
  • Density: 2.7876193758813934
  • Atomic Density: 0.07404779873809773
  • Unit Cell Volume: 364.6293402386916
  • Molar Volume: 8.132774859790123
  • Full Formula: Na3 Ca3 Al3 F18
  • Reduced Formula: NaCaAlF6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 150
  • Spacegroup Symbol: P321
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -159.14629112
  • Final energy per atom: -5.894307078518518
  • 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.