Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147631

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-1147631
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 4
  • Element list: ['Li', 'Cu', 'O', 'F']
  • Chemical System: Cu-F-Li-O
  • Density: 4.496459924487391
  • Atomic Density: 0.10268138641726066
  • Unit Cell Volume: 38.95545375425125
  • Molar Volume: 5.864880646944288
  • Full Formula: Li1 Cu1 O1 F1
  • Reduced Formula: LiCuOF
  • Formula Anonymous: ABCD
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -20.59786222
  • Final energy per atom: -5.149465555
  • 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.