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  1. Third-Parties
  2. MatprojStructure
  3. mp-1234083

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-1234083
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Ti', 'O']
  • Chemical System: Ba-Ca-O-Ti
  • Density: 4.8667879219675845
  • Atomic Density: 0.06075092514767753
  • Unit Cell Volume: 246.90982011445865
  • Molar Volume: 9.912837945036994
  • Full Formula: Ba3 Ca1 Ti3 O8
  • Reduced Formula: Ba3CaTi3O8
  • Formula Anonymous: AB3C3D8
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -116.4874866
  • Final energy per atom: -7.76583244
  • 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.