Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-861293

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-861293
  • 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: 30
  • Number of elements: 4
  • Element list: ['Li', 'Ni', 'O', 'F']
  • Chemical System: F-Li-Ni-O
  • Density: 2.651600896553581
  • Atomic Density: 0.11078038726524508
  • Unit Cell Volume: 270.80605818943405
  • Molar Volume: 5.436107336925076
  • Full Formula: Li16 Ni2 O8 F4
  • Reduced Formula: Li8Ni(O2F)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -153.29047082
  • Final energy per atom: -5.109682360666667
  • 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.