Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-552934

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-552934
  • 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: 6
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Br', 'O']
  • Chemical System: Ba-Br-Cu-O
  • Density: 4.633837672303171
  • Atomic Density: 0.03719899907031555
  • Unit Cell Volume: 161.29466248966747
  • Molar Volume: 16.188986022491157
  • Full Formula: Ba2 Cu1 Br1 O2
  • Reduced Formula: Ba2CuBrO2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -33.66487406
  • Final energy per atom: -5.6108123433333335
  • 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.