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  1. Third-Parties
  2. MatprojStructure
  3. mp-27876

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-27876
  • 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: 160
  • Number of elements: 2
  • Element list: ['B', 'H']
  • Chemical System: B-H
  • Density: 0.8233614718583354
  • Atomic Density: 0.10059309614379215
  • Unit Cell Volume: 1590.5664119462933
  • Molar Volume: 5.986634263042952
  • Full Formula: B64 H96
  • Reduced Formula: B2H3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -777.44598458
  • Final energy per atom: -4.859037403625
  • 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.