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  1. Third-Parties
  2. MatprojStructure
  3. mp-561103

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-561103
  • 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: 108
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'O']
  • Chemical System: Ba-O-Ta
  • Density: 7.488172127239577
  • Atomic Density: 0.06818554688467396
  • Unit Cell Volume: 1583.9133795123248
  • Molar Volume: 8.831990113954186
  • Full Formula: Ba12 Ta24 O72
  • Reduced Formula: BaTa2O6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -1035.55310515
  • Final energy per atom: -9.588454677314814
  • 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.