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  1. Third-Parties
  2. MatprojStructure
  3. mp-583221

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-583221
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 3
  • Element list: ['Ba', 'B', 'Se']
  • Chemical System: B-Ba-Se
  • Density: 4.641145793347313
  • Atomic Density: 0.033027420226117536
  • Unit Cell Volume: 1453.337852952935
  • Molar Volume: 18.233760671497407
  • Full Formula: Ba14 B8 Se26
  • Reduced Formula: Ba7B4Se13
  • Formula Anonymous: A4B7C13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -245.19829971
  • Final energy per atom: -5.108297910625
  • 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.