Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-25401

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-25401
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'P', 'O', 'F']
  • Chemical System: F-Li-O-P-Ti
  • Density: 2.942342744163733
  • Atomic Density: 0.09075457558517967
  • Unit Cell Volume: 198.33710734623745
  • Molar Volume: 6.635633213168179
  • Full Formula: Li4 Ti2 P2 O8 F2
  • Reduced Formula: Li2TiPO4F
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -126.38897153
  • Final energy per atom: -7.0216095294444445
  • 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.