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  1. Third-Parties
  2. MatprojStructure
  3. mp-569787

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-569787
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Al', 'B', 'H']
  • Chemical System: Al-B-H
  • Density: 0.6183652554505286
  • Atomic Density: 0.08332019705508434
  • Unit Cell Volume: 768.1210830273068
  • Molar Volume: 7.227708254240763
  • Full Formula: Al4 B12 H48
  • Reduced Formula: Al(BH4)3
  • Formula Anonymous: AB3C12
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -271.7920095
  • Final energy per atom: -4.2467501484375
  • 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.