Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531991

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-531991
  • 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: 61
  • Number of elements: 3
  • Element list: ['La', 'Zr', 'F']
  • Chemical System: F-La-Zr
  • Density: 3.9133404773009133
  • Atomic Density: 0.05852932654125113
  • Unit Cell Volume: 1042.2125728203546
  • Molar Volume: 10.289099697321188
  • Full Formula: La6 Zr8 F47
  • Reduced Formula: La6Zr8F47
  • Formula Anonymous: A6B8C47
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -438.48029778
  • Final energy per atom: -7.188201602950819
  • 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.