Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-540691

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-540691
  • 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: 30
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Ir', 'O']
  • Chemical System: Ba-Ir-O-Y
  • Density: 5.436589672598121
  • Atomic Density: 0.047711187480080686
  • Unit Cell Volume: 628.7833437917456
  • Molar Volume: 12.622072679524546
  • Full Formula: Ba6 Y2 Ir4 O18
  • Reduced Formula: Ba3YIr2O9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -191.61519759
  • Final energy per atom: -6.387173253
  • 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.