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  1. Third-Parties
  2. MatprojStructure
  3. mp-8037

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-8037
  • 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: 5
  • Number of elements: 3
  • Element list: ['Ba', 'Th', 'O']
  • Chemical System: Ba-O-Th
  • Density: 7.119627087536885
  • Atomic Density: 0.05136460321719836
  • Unit Cell Volume: 97.34330038250651
  • Molar Volume: 11.72430113892832
  • Full Formula: Ba1 Th1 O3
  • Reduced Formula: BaThO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -42.63504996
  • Final energy per atom: -8.527009992
  • 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.