Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-722571

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-722571
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 200
  • Number of elements: 4
  • Element list: ['Re', 'H', 'C', 'O']
  • Chemical System: C-H-O-Re
  • Density: 3.00032212554307
  • Atomic Density: 0.060377743540371905
  • Unit Cell Volume: 3312.4788750389275
  • Molar Volume: 9.974107025005436
  • Full Formula: Re20 H20 C80 O80
  • Reduced Formula: ReH(CO)4
  • Formula Anonymous: ABC4D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1631.51601459
  • Final energy per atom: -8.15758007295
  • 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.