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  1. Third-Parties
  2. MatprojStructure
  3. mp-728878

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-728878
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 4
  • Element list: ['B', 'Ru', 'C', 'O']
  • Chemical System: B-C-O-Ru
  • Density: 2.6850069876143636
  • Atomic Density: 0.06063174081150423
  • Unit Cell Volume: 2704.8538901407023
  • Molar Volume: 9.932323696134686
  • Full Formula: B4 Ru24 C68 O68
  • Reduced Formula: BRu6(CO)17
  • Formula Anonymous: AB6C17D17
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -1358.64357433
  • Final energy per atom: -8.284412038597562
  • 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.