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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223394

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-1223394
  • 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: 32
  • Number of elements: 4
  • Element list: ['K', 'Ta', 'Ti', 'O']
  • Chemical System: K-O-Ta-Ti
  • Density: 4.910657125839153
  • Atomic Density: 0.06800069706754792
  • Unit Cell Volume: 470.58341134669644
  • Molar Volume: 8.855998570158711
  • Full Formula: K4 Ta4 Ti4 O20
  • Reduced Formula: KTaTiO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -286.1230169
  • Final energy per atom: -8.941344278125
  • 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.