Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-766495

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-766495
  • 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: 32
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'C', 'O', 'F']
  • Chemical System: C-F-Fe-Li-O
  • Density: 3.2489933509602213
  • Atomic Density: 0.09734778357721609
  • Unit Cell Volume: 328.71832130227864
  • Molar Volume: 6.1862125039788385
  • Full Formula: Li4 Fe4 C4 O12 F8
  • Reduced Formula: LiFeCO3F2
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -222.94891655
  • Final energy per atom: -6.9671536421875
  • 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.