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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096895

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-1096895
  • 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: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 3.708874292324478
  • Atomic Density: 0.07855743649156782
  • Unit Cell Volume: 458.2634261985389
  • Molar Volume: 7.66590793813187
  • Full Formula: Ca8 Ti8 O20
  • Reduced Formula: Ca2Ti2O5
  • Formula Anonymous: A2B2C5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -296.50921724
  • Final energy per atom: -8.236367145555555
  • 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.