Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202543

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-1202543
  • Created at: Sept. 4, 2022, 2:44 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: ['Na', 'H', 'Ru', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-H-Na-O-Ru-S
  • Density: 2.046618195710794
  • Atomic Density: 0.07591121896266545
  • Unit Cell Volume: 1370.0214727305213
  • Molar Volume: 7.9331366855824035
  • Full Formula: Na4 H48 Ru4 C16 S8 Cl16 O8
  • Reduced Formula: NaH12RuC4S2(Cl2O)2
  • Formula Anonymous: ABC2D2E4F4G12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -518.14057152
  • Final energy per atom: -4.98212088
  • 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.