Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-726654

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-726654
  • 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: 60
  • Number of elements: 4
  • Element list: ['Li', 'Th', 'O', 'F']
  • Chemical System: F-Li-O-Th
  • Density: 6.0383336126192155
  • Atomic Density: 0.06784117162438648
  • Unit Cell Volume: 884.4186879937689
  • Molar Volume: 8.87682304978833
  • Full Formula: Li4 Th10 O2 F44
  • Reduced Formula: Li2Th5OF22
  • Formula Anonymous: AB2C5D22
  • Spacegroup Number: 90
  • Spacegroup Symbol: P42_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -417.67412273
  • Final energy per atom: -6.961235378833334
  • 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.