Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1522308

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-1522308
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Ce', 'Ti', 'O']
  • Chemical System: Ba-Ce-O-Sr-Ti
  • Density: 5.684397753130979
  • Atomic Density: 0.06726364247760072
  • Unit Cell Volume: 297.33745101092535
  • Molar Volume: 8.953039916036984
  • Full Formula: Ba2 Sr2 Ce2 Ti2 O12
  • Reduced Formula: BaSrCeTiO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -164.64868437
  • Final energy per atom: -8.2324342185
  • 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.