Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196664

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-1196664
  • 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: 46
  • Number of elements: 5
  • Element list: ['H', 'Ru', 'N', 'Cl', 'O']
  • Chemical System: Cl-H-N-O-Ru
  • Density: 2.04025238455793
  • Atomic Density: 0.09842649370165606
  • Unit Cell Volume: 467.3538421416513
  • Molar Volume: 6.118414395877922
  • Full Formula: H26 Ru2 N10 Cl4 O4
  • Reduced Formula: H13RuN5(ClO)2
  • Formula Anonymous: AB2C2D5E13
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -250.4992386
  • Final energy per atom: -5.445635621739131
  • 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.