Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-15761

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-15761
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 86
  • Number of elements: 3
  • Element list: ['Ba', 'Ti', 'O']
  • Chemical System: Ba-O-Ti
  • Density: 4.703119122256387
  • Atomic Density: 0.07828537887212433
  • Unit Cell Volume: 1098.5448526790317
  • Molar Volume: 7.692548527914641
  • Full Formula: Ba8 Ti24 O54
  • Reduced Formula: Ba4Ti12O27
  • Formula Anonymous: A4B12C27
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -773.55207042
  • Final energy per atom: -8.994791516511627
  • 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.