Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1284253

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-1284253
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Cr', 'O']
  • Chemical System: Cr-Li-O-Ti
  • Density: 3.948784833623554
  • Atomic Density: 0.10703174018286941
  • Unit Cell Volume: 298.9767329329253
  • Molar Volume: 5.626499905271887
  • Full Formula: Li8 Ti4 Cr4 O16
  • Reduced Formula: Li2TiCrO4
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -249.54744501
  • Final energy per atom: -7.7983576565625
  • 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.