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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227811

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-1227811
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 4
  • Element list: ['Ca', 'La', 'Ti', 'O']
  • Chemical System: Ca-La-O-Ti
  • Density: 5.45855466009866
  • Atomic Density: 0.08196127988166027
  • Unit Cell Volume: 353.8256118239201
  • Molar Volume: 7.347543582402646
  • Full Formula: Ca2 La4 Ti5 O18
  • Reduced Formula: Ca2La4Ti5O18
  • Formula Anonymous: A2B4C5D18
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -258.03579736
  • Final energy per atom: -8.897786115862068
  • 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.