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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229074

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-1229074
  • 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: 60
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Ir', 'O']
  • Chemical System: Ba-Ir-O-Sr
  • Density: 8.38194681028062
  • Atomic Density: 0.06991829802293739
  • Unit Cell Volume: 858.1444585552756
  • Molar Volume: 8.613111203056425
  • Full Formula: Ba8 Sr4 Ir12 O36
  • Reduced Formula: Ba2Sr(IrO3)3
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -424.16729305
  • Final energy per atom: -7.0694548841666665
  • 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.