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  1. Third-Parties
  2. MatprojStructure
  3. mp-1178535

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-1178535
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'O']
  • Chemical System: Ba-O-Y
  • Density: 5.3557230003306255
  • Atomic Density: 0.05173341129186381
  • Unit Cell Volume: 212.62854556297134
  • Molar Volume: 11.640718463402608
  • Full Formula: Ba3 Y2 O6
  • Reduced Formula: Ba3Y2O6
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -84.88860886
  • Final energy per atom: -7.717146260000001
  • 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.