Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680312

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-680312
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['La', 'Ti', 'Se', 'O']
  • Chemical System: La-O-Se-Ti
  • Density: 5.964741129341254
  • Atomic Density: 0.0467378731678197
  • Unit Cell Volume: 984.212521498994
  • Molar Volume: 12.884926830916234
  • Full Formula: La12 Ti6 Se18 O10
  • Reduced Formula: La6Ti3Se9O5
  • Formula Anonymous: A3B5C6D9
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -342.4898253
  • Final energy per atom: -7.445430984782609
  • 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.