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  1. Third-Parties
  2. MatprojStructure
  3. mp-1019541

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-1019541
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'O']
  • Chemical System: Ba-Ca-O
  • Density: 4.005842001344047
  • Atomic Density: 0.06001704050894763
  • Unit Cell Volume: 133.2954762873941
  • Molar Volume: 10.034051510924119
  • Full Formula: Ba1 Ca3 O4
  • Reduced Formula: BaCa3O4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -51.7595086
  • Final energy per atom: -6.469938575
  • 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.