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  1. Third-Parties
  2. MatprojStructure
  3. mp-698381

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-698381
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 7
  • Element list: ['H', 'Ru', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Ru-S
  • Density: 1.8488931120401337
  • Atomic Density: 0.07711980040219751
  • Unit Cell Volume: 1452.285916404013
  • Molar Volume: 7.808812689598713
  • Full Formula: H48 Ru4 C16 S8 N8 Cl8 O20
  • Reduced Formula: H12RuC4S2N2Cl2O5
  • Formula Anonymous: AB2C2D2E4F5G12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -618.4371641500001
  • Final energy per atom: -5.521760394196429
  • 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.