Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-850774

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-850774
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Li', 'V', 'O', 'F']
  • Chemical System: F-Li-O-V
  • Density: 3.365716513437374
  • Atomic Density: 0.08681946426165646
  • Unit Cell Volume: 875.379739397507
  • Molar Volume: 6.936394748820928
  • Full Formula: Li12 V16 O12 F36
  • Reduced Formula: Li3V4(OF3)3
  • Formula Anonymous: A3B3C4D9
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -519.67399344
  • Final energy per atom: -6.8378157031578946
  • 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.