Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228263

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-1228263
  • 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: 30
  • Number of elements: 5
  • Element list: ['Ba', 'Mg', 'Ir', 'Ru', 'O']
  • Chemical System: Ba-Ir-Mg-O-Ru
  • Density: 6.816352857774816
  • Atomic Density: 0.07048516290015884
  • Unit Cell Volume: 425.6214891990041
  • Molar Volume: 8.543841728124075
  • Full Formula: Ba6 Mg2 Ir2 Ru2 O18
  • Reduced Formula: Ba3MgIrRuO9
  • Formula Anonymous: ABCD3E9
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -211.30709226
  • Final energy per atom: -7.043569742
  • 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.