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  1. Third-Parties
  2. MatprojStructure
  3. mp-667545

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-667545
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 3
  • Element list: ['Ir', 'C', 'O']
  • Chemical System: C-Ir-O
  • Density: 4.156097787600869
  • Atomic Density: 0.05938861327353565
  • Unit Cell Volume: 1279.7065937531597
  • Molar Volume: 10.140227946160087
  • Full Formula: Ir12 C32 O32
  • Reduced Formula: Ir3(CO)8
  • Formula Anonymous: A3B8C8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -629.2439272
  • Final energy per atom: -8.279525357894737
  • 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.