Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228074

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-1228074
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Mn', 'Ir', 'O']
  • Chemical System: Ba-Ir-Mn-O
  • Density: 6.564290349265002
  • Atomic Density: 0.06910474816377084
  • Unit Cell Volume: 217.06178516780943
  • Molar Volume: 8.714510825982858
  • Full Formula: Ba3 Mn2 Ir1 O9
  • Reduced Formula: Ba3Mn2IrO9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -112.0449544
  • Final energy per atom: -7.469663626666667
  • 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.