Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-765747

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-765747
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Cr', 'O']
  • Chemical System: Cr-Li-O-Ti
  • Density: 4.035598355625887
  • Atomic Density: 0.10812886068521581
  • Unit Cell Volume: 147.97159517456785
  • Molar Volume: 5.569411091393652
  • Full Formula: Li4 Ti1 Cr3 O8
  • Reduced Formula: Li4TiCr3O8
  • Formula Anonymous: AB3C4D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -124.33625161
  • Final energy per atom: -7.771015725625
  • 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.