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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227953

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-1227953
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 49
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Sr', 'Al', 'O', 'F']
  • Chemical System: Al-Ba-F-Na-O-Sr
  • Density: 3.801175778427905
  • Atomic Density: 0.07424029932073536
  • Unit Cell Volume: 660.0188906608337
  • Molar Volume: 8.11168706901753
  • Full Formula: Ba1 Na2 Sr6 Al6 O2 F32
  • Reduced Formula: BaNa2Sr6Al6(OF16)2
  • Formula Anonymous: AB2C2D6E6F32
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -295.13609407
  • Final energy per atom: -6.023185593265306
  • 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.