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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227119

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-1227119
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ca', 'Y', 'Al', 'O']
  • Chemical System: Al-Ca-O-Y
  • Density: 3.47298696538265
  • Atomic Density: 0.07796175160054905
  • Unit Cell Volume: 307.84326297552013
  • Molar Volume: 7.724481090234495
  • Full Formula: Ca2 Y2 Al6 O14
  • Reduced Formula: CaYAl3O7
  • Formula Anonymous: ABC3D7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -194.02064281
  • Final energy per atom: -8.084193450416667
  • 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.