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  1. Third-Parties
  2. MatprojStructure
  3. mp-1210986

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-1210986
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 4
  • Element list: ['Li', 'Be', 'B', 'O']
  • Chemical System: B-Be-Li-O
  • Density: 2.2246189087359993
  • Atomic Density: 0.11024206704239045
  • Unit Cell Volume: 1015.946117528199
  • Molar Volume: 5.462652253866355
  • Full Formula: Li28 Be12 B18 O54
  • Reduced Formula: Li14Be6(BO3)9
  • Formula Anonymous: A6B9C14D27
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -794.27176617
  • Final energy per atom: -7.091712197946428
  • 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.