Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-686371

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-686371
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 5
  • Element list: ['Na', 'La', 'Th', 'Ti', 'O']
  • Chemical System: La-Na-O-Th-Ti
  • Density: 5.0815522935152035
  • Atomic Density: 0.08484936887150371
  • Unit Cell Volume: 1178.5591493490126
  • Molar Volume: 7.097449091365616
  • Full Formula: Na11 La7 Th2 Ti20 O60
  • Reduced Formula: Na11La7Th2Ti20O60
  • Formula Anonymous: A2B7C11D20E60
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -860.59046546
  • Final energy per atom: -8.6059046546
  • 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.