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  1. Third-Parties
  2. MatprojStructure
  3. mp-510508

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-510508
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ba', 'Ir', 'O']
  • Chemical System: Ba-Ir-O
  • Density: 7.54908293853163
  • Atomic Density: 0.06394687198974808
  • Unit Cell Volume: 437.8634814927139
  • Molar Volume: 9.417412568617065
  • Full Formula: Ba4 Ir6 O18
  • Reduced Formula: Ba2(IrO3)3
  • Formula Anonymous: A2B3C9
  • Spacegroup Number: 197
  • Spacegroup Symbol: I23
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -202.17059364
  • Final energy per atom: -7.220378344285714
  • 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.