Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1517214

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-1517214
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Pr', 'Ti', 'O']
  • Chemical System: Ba-O-Pr-Sr-Ti
  • Density: 5.427303575454799
  • Atomic Density: 0.06412169647501195
  • Unit Cell Volume: 623.813813403828
  • Molar Volume: 9.391736480875569
  • Full Formula: Ba4 Sr4 Pr4 Ti4 O24
  • Reduced Formula: BaSrPrTiO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 16
  • Spacegroup Symbol: P222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -312.53823874
  • Final energy per atom: -7.8134559685
  • 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.