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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204316

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-1204316
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 7
  • Element list: ['H', 'Ru', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Ru-S
  • Density: 1.7125350048624783
  • Atomic Density: 0.06810768346684497
  • Unit Cell Volume: 1526.993647502745
  • Molar Volume: 8.842087197007071
  • Full Formula: H48 Ru4 C16 S8 N4 Cl12 O12
  • Reduced Formula: H12RuC4S2N(ClO)3
  • Formula Anonymous: ABC2D3E3F4G12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -548.32976603
  • Final energy per atom: -5.272401596442307
  • 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.