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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227620

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-1227620
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ca', 'Y', 'Ti', 'O']
  • Chemical System: Ca-O-Ti-Y
  • Density: 4.262123324041073
  • Atomic Density: 0.08662530695072454
  • Unit Cell Volume: 230.87941277225937
  • Molar Volume: 6.951941611503439
  • Full Formula: Ca3 Y1 Ti4 O12
  • Reduced Formula: Ca3YTi4O12
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -175.34288636
  • Final energy per atom: -8.767144318
  • 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.