Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-653337

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-653337
  • 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: 34
  • Number of elements: 4
  • Element list: ['Ba', 'Yb', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Yb
  • Density: 6.48509894714061
  • Atomic Density: 0.06281298239220119
  • Unit Cell Volume: 541.2893753031127
  • Molar Volume: 9.587414146964155
  • Full Formula: Ba8 Yb2 Cu6 O18
  • Reduced Formula: Ba4Yb(CuO3)3
  • Formula Anonymous: AB3C4D9
  • Spacegroup Number: 223
  • Spacegroup Symbol: Pm-3n
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -209.30013431
  • Final energy per atom: -6.155886303235294
  • 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.