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  1. Third-Parties
  2. MatprojStructure
  3. mp-559180

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-559180
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'B', 'O']
  • Chemical System: B-Ba-Cu-O
  • Density: 4.565367984396519
  • Atomic Density: 0.06634795237754303
  • Unit Cell Volume: 1326.340856749418
  • Molar Volume: 9.076603789868171
  • Full Formula: Ba16 Cu8 B16 O48
  • Reduced Formula: Ba2Cu(BO3)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -648.7246935
  • Final energy per atom: -7.371871517045454
  • 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.