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  1. Third-Parties
  2. MatprojStructure
  3. mp-639811

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-639811
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['K', 'Ir', 'O']
  • Chemical System: Ir-K-O
  • Density: 6.325688663725887
  • Atomic Density: 0.0681925283777156
  • Unit Cell Volume: 879.8617887822326
  • Molar Volume: 8.83108590231999
  • Full Formula: K12 Ir12 O36
  • Reduced Formula: KIrO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 201
  • Spacegroup Symbol: Pn-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -388.35694244
  • Final energy per atom: -6.4726157073333335
  • 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.