Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-759047

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-759047
  • 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: 51
  • Number of elements: 5
  • Element list: ['Li', 'Cr', 'P', 'O', 'F']
  • Chemical System: Cr-F-Li-O-P
  • Density: 2.7066193788968174
  • Atomic Density: 0.09005338379976965
  • Unit Cell Volume: 566.3307456985359
  • Molar Volume: 6.687300916298721
  • Full Formula: Li12 Cr3 P6 O24 F6
  • Reduced Formula: Li4CrP2(O4F)2
  • Formula Anonymous: AB2C2D4E8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -350.16593519
  • Final energy per atom: -6.865998729215687
  • 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.