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  1. Third-Parties
  2. MatprojStructure
  3. mp-600228

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-600228
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['H', 'Ru', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Ru
  • Density: 1.849276845327579
  • Atomic Density: 0.06928398088294947
  • Unit Cell Volume: 1212.4014661038636
  • Molar Volume: 8.691967007747424
  • Full Formula: H32 Ru4 C20 N4 Cl12 O12
  • Reduced Formula: H8RuC5N(ClO)3
  • Formula Anonymous: ABC3D3E5F8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -506.47724627
  • Final energy per atom: -6.02949102702381
  • 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.