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  1. Third-Parties
  2. MatprojStructure
  3. mp-666026

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-666026
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Be', 'B', 'O']
  • Chemical System: B-Ba-Be-O
  • Density: 3.641640861151173
  • Atomic Density: 0.08837433459435658
  • Unit Cell Volume: 248.94105399470672
  • Molar Volume: 6.814354854994928
  • Full Formula: Ba2 Be4 B4 O12
  • Reduced Formula: BaBe2(BO3)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -172.88466156
  • Final energy per atom: -7.858393707272728
  • 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.