Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-773118

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-773118
  • 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: 66
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'Ta', 'Ti', 'O']
  • Chemical System: Ba-Li-O-Ta-Ti
  • Density: 6.550226384105866
  • Atomic Density: 0.07495386074174466
  • Unit Cell Volume: 880.541700545681
  • Molar Volume: 8.034463735963424
  • Full Formula: Ba6 Li2 Ta9 Ti7 O42
  • Reduced Formula: Ba6Li2Ta9Ti7O42
  • Formula Anonymous: A2B6C7D9E42
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -610.4112615800001
  • Final energy per atom: -9.24865547848485
  • 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.