Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1292668

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-1292668
  • 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: 12
  • Number of elements: 4
  • Element list: ['Li', 'Mn', 'O', 'F']
  • Chemical System: F-Li-Mn-O
  • Density: 3.594922285098567
  • Atomic Density: 0.10841074230048571
  • Unit Cell Volume: 110.69013776087978
  • Molar Volume: 5.554929919498411
  • Full Formula: Li4 Mn2 O4 F2
  • Reduced Formula: Li2MnO2F
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -78.40795948
  • Final energy per atom: -6.5339966233333335
  • 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.