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  1. Third-Parties
  2. MatprojStructure
  3. mp-686651

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-686651
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ca', 'La', 'Ti', 'O']
  • Chemical System: Ca-La-O-Ti
  • Density: 4.1863645712678785
  • Atomic Density: 0.08644166984070592
  • Unit Cell Volume: 1156.8494706809722
  • Molar Volume: 6.966710350572308
  • Full Formula: Ca18 La2 Ti20 O60
  • Reduced Formula: Ca9LaTi10O30
  • Formula Anonymous: AB9C10D30
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -858.39689404
  • Final energy per atom: -8.5839689404
  • 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.