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  1. Third-Parties
  2. MatprojStructure
  3. mp-558890

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-558890
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ba', 'Li', 'B', 'O']
  • Chemical System: B-Ba-Li-O
  • Density: 2.5789953935487957
  • Atomic Density: 0.08385446932715288
  • Unit Cell Volume: 620.1219853544753
  • Molar Volume: 7.181657469567902
  • Full Formula: Ba2 Li2 B18 O30
  • Reduced Formula: BaLi(B3O5)3
  • Formula Anonymous: ABC9D15
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -429.52414649
  • Final energy per atom: -8.260079740192309
  • 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.