Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695259

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-695259
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'Ti', 'Sb', 'O']
  • Chemical System: Ba-Li-O-Sb-Ti
  • Density: 5.233990687897723
  • Atomic Density: 0.07650869275373672
  • Unit Cell Volume: 862.6470747897667
  • Molar Volume: 7.871185016039731
  • Full Formula: Ba6 Li2 Ti10 Sb6 O42
  • Reduced Formula: Ba3LiTi5(SbO7)3
  • Formula Anonymous: AB3C3D5E21
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -523.4179563600001
  • Final energy per atom: -7.930575096363637
  • 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.