Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-771398

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-771398
  • 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: 15
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'Cu', 'O']
  • Chemical System: Cu-Fe-Li-O
  • Density: 4.247022497734508
  • Atomic Density: 0.10098534282679154
  • Unit Cell Volume: 148.53640716680798
  • Molar Volume: 5.963381012954603
  • Full Formula: Li3 Fe3 Cu1 O8
  • Reduced Formula: Li3Fe3CuO8
  • Formula Anonymous: AB3C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -99.81712778
  • Final energy per atom: -6.654475185333334
  • 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.