Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-753971

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-753971
  • 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: 20
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'Ni', 'O']
  • Chemical System: Fe-Li-Ni-O
  • Density: 4.593221004155809
  • Atomic Density: 0.11399142927589637
  • Unit Cell Volume: 175.45178727072093
  • Molar Volume: 5.282976797689288
  • Full Formula: Li5 Fe1 Ni4 O10
  • Reduced Formula: Li5Fe(Ni2O5)2
  • Formula Anonymous: AB4C5D10
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -122.11773918
  • Final energy per atom: -6.105886959
  • 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.