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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197500

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-1197500
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 86
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'B', 'H', 'O']
  • Chemical System: B-Ba-H-Li-O
  • Density: 3.3839798328774116
  • Atomic Density: 0.09823780441272505
  • Unit Cell Volume: 875.4267312275167
  • Molar Volume: 6.130166279673015
  • Full Formula: Ba6 Li4 B20 H12 O44
  • Reduced Formula: Ba3Li2B10(H3O11)2
  • Formula Anonymous: A2B3C6D10E22
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -638.11952371
  • Final energy per atom: -7.419994461744185
  • 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.