Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-770793

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-770793
  • 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: 24
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Cu', 'O']
  • Chemical System: Cu-Li-O-Ti
  • Density: 4.644803647872224
  • Atomic Density: 0.10486721843026965
  • Unit Cell Volume: 228.86084287587494
  • Molar Volume: 5.742634209378175
  • Full Formula: Li5 Ti2 Cu5 O12
  • Reduced Formula: Li5Ti2Cu5O12
  • Formula Anonymous: A2B5C5D12
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -151.98656553
  • Final energy per atom: -6.33277356375
  • 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.