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  1. Third-Parties
  2. MatprojStructure
  3. mp-540739

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-540739
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 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: 7.5193480293279755
  • Atomic Density: 0.06598935089095918
  • Unit Cell Volume: 454.6188073522955
  • Molar Volume: 9.125928166729487
  • Full Formula: Ba6 Y2 Ir4 O18
  • Reduced Formula: Ba3YIr2O9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -222.5212273
  • Final energy per atom: -7.417374243333333
  • 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.