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  1. Third-Parties
  2. MatprojStructure
  3. mp-721851

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-721851
  • 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: 96
  • Number of elements: 3
  • Element list: ['B', 'H', 'O']
  • Chemical System: B-H-O
  • Density: 2.4304348062214127
  • Atomic Density: 0.13361182494694346
  • Unit Cell Volume: 718.4992798213862
  • Molar Volume: 4.507191457336474
  • Full Formula: B24 H24 O48
  • Reduced Formula: BHO2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 218
  • Spacegroup Symbol: P-43n
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -695.53097627
  • Final energy per atom: -7.245114336145833
  • 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.