Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758052

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-758052
  • 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: 10
  • Number of elements: 3
  • Element list: ['Li', 'Cu', 'F']
  • Chemical System: Cu-F-Li
  • Density: 3.97357040542288
  • Atomic Density: 0.09385388119871568
  • Unit Cell Volume: 106.54860376873623
  • Molar Volume: 6.416506896767962
  • Full Formula: Li2 Cu2 F6
  • Reduced Formula: LiCuF3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -46.91166396
  • Final energy per atom: -4.691166396
  • 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.