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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211296

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-1211296
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Li', 'B', 'H']
  • Chemical System: B-H-Li
  • Density: 0.9941481699415826
  • Atomic Density: 0.09996796957868694
  • Unit Cell Volume: 260.08330577860585
  • Molar Volume: 6.024070295095716
  • Full Formula: Li2 B12 H12
  • Reduced Formula: Li(BH)6
  • Formula Anonymous: AB6C6
  • Spacegroup Number: 202
  • Spacegroup Symbol: Fm-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -133.91095463
  • Final energy per atom: -5.150421331923076
  • 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.