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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228139

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-1228139
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Y', 'O']
  • Chemical System: Ba-Ca-O-Y
  • Density: 4.975655887823296
  • Atomic Density: 0.0667344181664611
  • Unit Cell Volume: 314.6801991682611
  • Molar Volume: 9.024040256076681
  • Full Formula: Ba1 Ca2 Y6 O12
  • Reduced Formula: BaCa2Y6O12
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -181.69569332
  • Final energy per atom: -8.652175872380953
  • 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.