Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1176528

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-1176528
  • 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: 16
  • Number of elements: 3
  • Element list: ['Li', 'V', 'F']
  • Chemical System: F-Li-V
  • Density: 2.570089081520659
  • Atomic Density: 0.0720413118811108
  • Unit Cell Volume: 222.09478953415882
  • Molar Volume: 8.359288028982997
  • Full Formula: Li2 V2 F12
  • Reduced Formula: LiVF6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -91.63953017
  • Final energy per atom: -5.727470635625
  • 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.