Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-553347

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-553347
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 2
  • Element list: ['La', 'O']
  • Chemical System: La-O
  • Density: 4.820695086702337
  • Atomic Density: 0.044552010393560985
  • Unit Cell Volume: 112.22838107262248
  • Molar Volume: 13.517102161725047
  • Full Formula: La2 O3
  • Reduced Formula: La2O3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -42.88455497
  • Final energy per atom: -8.576910994
  • 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.