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  1. Third-Parties
  2. MatprojStructure
  3. mp-558680

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-558680
  • 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: 42
  • Number of elements: 4
  • Element list: ['Ba', 'Zn', 'B', 'O']
  • Chemical System: B-Ba-O-Zn
  • Density: 3.5892730877934413
  • Atomic Density: 0.07604300314263525
  • Unit Cell Volume: 552.3190597985699
  • Molar Volume: 7.91938838699487
  • Full Formula: Ba4 Zn2 B12 O24
  • Reduced Formula: Ba2Zn(BO2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -331.91898349
  • Final energy per atom: -7.9028329402380955
  • 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.