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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203559

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-1203559
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 3
  • Element list: ['Ba', 'B', 'H']
  • Chemical System: B-Ba-H
  • Density: 1.6283248039928062
  • Atomic Density: 0.08781883243947429
  • Unit Cell Volume: 569.3539598634559
  • Molar Volume: 6.857459377122245
  • Full Formula: Ba2 B24 H24
  • Reduced Formula: Ba(BH)12
  • Formula Anonymous: AB12C12
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -268.13363882
  • Final energy per atom: -5.3626727764
  • 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.