Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147699

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-1147699
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Ti
  • Density: 6.1040647233578555
  • Atomic Density: 0.06706450223667967
  • Unit Cell Volume: 506.9746119938297
  • Molar Volume: 8.979624926980078
  • Full Formula: Ba8 Ti2 Cu6 O18
  • Reduced Formula: Ba4Ti(CuO3)3
  • Formula Anonymous: AB3C4D9
  • Spacegroup Number: 223
  • Spacegroup Symbol: Pm-3n
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -226.38429502
  • Final energy per atom: -6.658361618235294
  • 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.