Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227818

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-1227818
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Al', 'O', 'F']
  • Chemical System: Al-Ba-F-O-Sr
  • Density: 4.789409863796864
  • Atomic Density: 0.06737777386296576
  • Unit Cell Volume: 534.3008226008997
  • Molar Volume: 8.937874338573353
  • Full Formula: Ba1 Sr11 Al4 O16 F4
  • Reduced Formula: BaSr11Al4(O4F)4
  • Formula Anonymous: AB4C4D11E16
  • Spacegroup Number: 89
  • Spacegroup Symbol: P422
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -245.45327525
  • Final energy per atom: -6.818146534722222
  • 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.