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  1. Third-Parties
  2. MatprojStructure
  3. mp-1521580

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-1521580
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Nb', 'O']
  • Chemical System: Ba-Ca-Nb-O
  • Density: 4.718461702395509
  • Atomic Density: 0.06902270362310114
  • Unit Cell Volume: 260.7837574472466
  • Molar Volume: 8.724869418161209
  • Full Formula: Ba1 Ca1 Nb4 O12
  • Reduced Formula: BaCaNb4O12
  • Formula Anonymous: ABC4D12
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -159.90409079
  • Final energy per atom: -8.883560599444444
  • 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.