Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-774581

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-774581
  • 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: 62
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'V', 'Cr', 'O']
  • Chemical System: Cr-Li-O-Ti-V
  • Density: 3.796167490826371
  • Atomic Density: 0.09213114979766221
  • Unit Cell Volume: 672.9537201713424
  • Molar Volume: 6.536487141673348
  • Full Formula: Li8 Ti6 V4 Cr8 O36
  • Reduced Formula: Li4Ti3V2Cr4O18
  • Formula Anonymous: A2B3C4D4E18
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -519.3388528
  • Final energy per atom: -8.37643310967742
  • 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.