Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-753686

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-753686
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 6
  • Element list: ['Li', 'V', 'Cr', 'P', 'O', 'F']
  • Chemical System: Cr-F-Li-O-P-V
  • Density: 3.1656489240222383
  • Atomic Density: 0.08847444719644795
  • Unit Cell Volume: 361.68635141565176
  • Molar Volume: 6.806644122487125
  • Full Formula: Li4 V2 Cr2 P4 O16 F4
  • Reduced Formula: Li2VCrP2(O4F)2
  • Formula Anonymous: ABC2D2E2F8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -243.08350799
  • Final energy per atom: -7.5963596246875
  • 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.