Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197806

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-1197806
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 59
  • Number of elements: 3
  • Element list: ['Ba', 'Re', 'O']
  • Chemical System: Ba-O-Re
  • Density: 6.507866948841855
  • Atomic Density: 0.05919146778625149
  • Unit Cell Volume: 996.7652806491823
  • Molar Volume: 10.174001397881831
  • Full Formula: Ba16 Re6 O37
  • Reduced Formula: Ba16Re6O37
  • Formula Anonymous: A6B16C37
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -453.21107673
  • Final energy per atom: -7.681543673389831
  • 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.