Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754105

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-754105
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Cr', 'O']
  • Chemical System: Cr-Li-O-Ti
  • Density: 3.4578394259204397
  • Atomic Density: 0.11174279495079904
  • Unit Cell Volume: 107.3894742411237
  • Molar Volume: 5.389287750187009
  • Full Formula: Li4 Ti1 Cr1 O6
  • Reduced Formula: Li4TiCrO6
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -86.04262989
  • Final energy per atom: -7.1702191575
  • 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.