Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-723248

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-723248
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 196
  • Number of elements: 4
  • Element list: ['Re', 'H', 'C', 'O']
  • Chemical System: C-H-O-Re
  • Density: 2.38233689704263
  • Atomic Density: 0.047014400187015463
  • Unit Cell Volume: 4168.9354585051515
  • Molar Volume: 12.809140893098553
  • Full Formula: Re20 H16 C80 O80
  • Reduced Formula: Re5H4(CO)20
  • Formula Anonymous: A4B5C20D20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1612.97368782
  • Final energy per atom: -8.229457590918367
  • 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.