Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-772994

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-772994
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Co', 'O']
  • Chemical System: Co-Li-O-Ti
  • Density: 3.958613197463966
  • Atomic Density: 0.09216882926591391
  • Unit Cell Volume: 607.5806804319478
  • Molar Volume: 6.53381496538887
  • Full Formula: Li6 Ti15 Co3 O32
  • Reduced Formula: Li6Ti15Co3O32
  • Formula Anonymous: A3B6C15D32
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -480.50196982
  • Final energy per atom: -8.580392318214285
  • 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.