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  1. Third-Parties
  2. MatprojStructure
  3. mp-16663

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-16663
  • 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: 58
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Ti', 'O']
  • Chemical System: Ba-O-Ti-Y
  • Density: 5.195284338903919
  • Atomic Density: 0.061922998109823206
  • Unit Cell Volume: 936.6471548605319
  • Molar Volume: 9.725208636247656
  • Full Formula: Ba12 Y4 Ti8 O34
  • Reduced Formula: Ba6Y2Ti4O17
  • Formula Anonymous: A2B4C6D17
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -485.18349981
  • Final energy per atom: -8.365232755344827
  • 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.