Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-768185

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-768185
  • 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: 71
  • Number of elements: 4
  • Element list: ['Ba', 'Li', 'Ti', 'O']
  • Chemical System: Ba-Li-O-Ti
  • Density: 4.340559143581456
  • Atomic Density: 0.08472429901137532
  • Unit Cell Volume: 838.0122447571663
  • Molar Volume: 7.107926333142574
  • Full Formula: Ba4 Li4 Ti19 O44
  • Reduced Formula: Ba4Li4Ti19O44
  • Formula Anonymous: A4B4C19D44
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -624.0317510299999
  • Final energy per atom: -8.789179591971829
  • 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.