Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-652711

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-652711
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['Bi', 'Ru', 'C', 'O']
  • Chemical System: Bi-C-O-Ru
  • Density: 3.5101093408171753
  • Atomic Density: 0.04995394028512852
  • Unit Cell Volume: 1841.6965603690076
  • Molar Volume: 12.055386873641305
  • Full Formula: Bi8 Ru12 C36 O36
  • Reduced Formula: Bi2Ru3(CO)9
  • Formula Anonymous: A2B3C9D9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -732.72797196
  • Final energy per atom: -7.964434477826087
  • 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.