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  1. Third-Parties
  2. MatprojStructure
  3. mp-738639

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-738639
  • 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: 174
  • Number of elements: 4
  • Element list: ['Ba', 'Ir', 'Pd', 'O']
  • Chemical System: Ba-Ir-O-Pd
  • Density: 7.667056819116377
  • Atomic Density: 0.06216942163941618
  • Unit Cell Volume: 2798.803582397843
  • Molar Volume: 9.686660421144868
  • Full Formula: Ba42 Ir24 Pd9 O99
  • Reduced Formula: Ba14Ir8(PdO11)3
  • Formula Anonymous: A3B8C14D33
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -1197.4169926
  • Final energy per atom: -6.881706854022989
  • 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.