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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205670

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-1205670
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Pr', 'Ta', 'O']
  • Chemical System: Ba-O-Pr-Ta
  • Density: 6.901747578754598
  • Atomic Density: 0.06001868521705332
  • Unit Cell Volume: 166.6147794446964
  • Molar Volume: 10.033776545123164
  • Full Formula: Ba2 Pr1 Ta1 O6
  • Reduced Formula: Ba2PrTaO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -84.76449687
  • Final energy per atom: -8.476449687
  • 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.