Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-753062

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-753062
  • Created at: Sept. 4, 2022, 2:40 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', 'Ni', 'O', 'F']
  • Chemical System: F-Li-Ni-O
  • Density: 2.5537561520444636
  • Atomic Density: 0.09029263387355307
  • Unit Cell Volume: 265.80241344614996
  • Molar Volume: 6.6695814505017985
  • Full Formula: Li10 Ni2 O2 F10
  • Reduced Formula: Li5NiOF5
  • Formula Anonymous: ABC5D5
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -126.07787685
  • Final energy per atom: -5.2532448687499995
  • 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.