Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-731639

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-731639
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 3
  • Element list: ['Ca', 'Re', 'O']
  • Chemical System: Ca-O-Re
  • Density: 4.079176149435469
  • Atomic Density: 0.05578299705982643
  • Unit Cell Volume: 932.183689310038
  • Molar Volume: 10.795656521540684
  • Full Formula: Ca4 Re8 O40
  • Reduced Formula: Ca(ReO5)2
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -397.84682873
  • Final energy per atom: -7.6509005525000005
  • 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.