Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227710

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-1227710
  • 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: 25
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Ti', 'O']
  • Chemical System: Ba-O-Sr-Ti
  • Density: 5.1865425883893215
  • Atomic Density: 0.0807388682213539
  • Unit Cell Volume: 309.64020862244354
  • Molar Volume: 7.458787685120482
  • Full Formula: Ba1 Sr4 Ti5 O15
  • Reduced Formula: BaSr4Ti5O15
  • Formula Anonymous: AB4C5D15
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -210.73990179
  • Final energy per atom: -8.4295960716
  • 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.