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  1. Third-Parties
  2. MatprojStructure
  3. mp-941221

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-941221
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 3
  • Element list: ['Li', 'B', 'H']
  • Chemical System: B-H-Li
  • Density: 1.0092886965773695
  • Atomic Density: 0.1012465448295836
  • Unit Cell Volume: 651.874097146624
  • Molar Volume: 5.94799631941649
  • Full Formula: Li6 B30 H30
  • Reduced Formula: Li(BH)5
  • Formula Anonymous: AB5C5
  • Spacegroup Number: 181
  • Spacegroup Symbol: P6_422
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -336.59708337
  • Final energy per atom: -5.099955808636364
  • 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.