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  1. Third-Parties
  2. MatprojStructure
  3. mp-8271

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-8271
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'B', 'O']
  • Chemical System: B-Ba-Ca-O
  • Density: 3.4533110851073223
  • Atomic Density: 0.07640480470385448
  • Unit Cell Volume: 274.85182484787623
  • Molar Volume: 7.881887511317983
  • Full Formula: Ba2 Ca1 B6 O12
  • Reduced Formula: Ba2Ca(BO2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -170.68871531
  • Final energy per atom: -8.128034062380951
  • 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.