Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-620054

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-620054
  • 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: 48
  • Number of elements: 4
  • Element list: ['Re', 'C', 'Br', 'O']
  • Chemical System: Br-C-O-Re
  • Density: 3.039057709420596
  • Atomic Density: 0.054071988537225696
  • Unit Cell Volume: 887.7054700319472
  • Molar Volume: 11.137265195738225
  • Full Formula: Re4 C20 Br4 O20
  • Reduced Formula: ReC5BrO5
  • Formula Anonymous: ABC5D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -390.55774492
  • Final energy per atom: -8.136619685833333
  • 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.