Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204771

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-1204771
  • 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: 56
  • Number of elements: 7
  • Element list: ['H', 'Ru', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Ru-S
  • Density: 1.6436878058311761
  • Atomic Density: 0.07131088534584083
  • Unit Cell Volume: 785.293854204913
  • Molar Volume: 8.444910942830187
  • Full Formula: H26 Ru2 C10 S2 N4 Cl6 O6
  • Reduced Formula: H13RuC5SN2(ClO)3
  • Formula Anonymous: ABC2D3E3F5G13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -310.93017806
  • Final energy per atom: -5.552324608214286
  • 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.