Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754684

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-754684
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Ir', 'O']
  • Chemical System: Ba-Ir-O
  • Density: 6.981963714631737
  • Atomic Density: 0.055223669644477905
  • Unit Cell Volume: 398.3799001702143
  • Molar Volume: 10.904999248998994
  • Full Formula: Ba8 Ir2 O12
  • Reduced Formula: Ba4IrO6
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -147.04821201
  • Final energy per atom: -6.684009636818181
  • 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.