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  1. Third-Parties
  2. MatprojStructure
  3. mp-40677

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-40677
  • 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: 25
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Ti', 'O', 'F']
  • Chemical System: Ba-F-K-O-Ti
  • Density: 5.441567076472163
  • Atomic Density: 0.07651285341823195
  • Unit Cell Volume: 326.742486825656
  • Molar Volume: 7.870756991746185
  • Full Formula: K1 Ba4 Ti5 O14 F1
  • Reduced Formula: KBa4Ti5O14F
  • Formula Anonymous: ABC4D5E14
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -204.90810019
  • Final energy per atom: -8.1963240076
  • 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.