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  1. Third-Parties
  2. MatprojStructure
  3. mp-721193

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-721193
  • 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: 128
  • Number of elements: 4
  • Element list: ['H', 'Ru', 'C', 'O']
  • Chemical System: C-H-O-Ru
  • Density: 2.452517534817598
  • Atomic Density: 0.06134531573984714
  • Unit Cell Volume: 2086.548882441516
  • Molar Volume: 9.816789900533987
  • Full Formula: H8 Ru16 C52 O52
  • Reduced Formula: H2Ru4(CO)13
  • Formula Anonymous: A2B4C13D13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1026.87496755
  • Final energy per atom: -8.022460683984376
  • 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.