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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228335

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-1228335
  • 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: 36
  • Number of elements: 6
  • Element list: ['Ba', 'Ti', 'Al', 'P', 'O', 'F']
  • Chemical System: Al-Ba-F-O-P-Ti
  • Density: 4.238774706171495
  • Atomic Density: 0.07670757779175695
  • Unit Cell Volume: 469.31478005643123
  • Molar Volume: 7.8507768506896385
  • Full Formula: Ba4 Ti1 Al3 P4 O20 F4
  • Reduced Formula: Ba4TiAl3P4(O5F)4
  • Formula Anonymous: AB3C4D4E4F20
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -269.75955337
  • Final energy per atom: -7.4933209269444445
  • 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.