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  1. Third-Parties
  2. MatprojStructure
  3. mp-755417

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-755417
  • 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: 22
  • Number of elements: 3
  • Element list: ['Ba', 'B', 'O']
  • Chemical System: B-Ba-O
  • Density: 4.752257035558749
  • Atomic Density: 0.05944235753722088
  • Unit Cell Volume: 370.1064512157734
  • Molar Volume: 10.131059751843003
  • Full Formula: Ba6 B4 O12
  • Reduced Formula: Ba3(BO3)2
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -166.92628697
  • Final energy per atom: -7.587558498636364
  • 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.