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  1. Third-Parties
  2. MatprojStructure
  3. mp-1106116

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-1106116
  • 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: 20
  • Number of elements: 4
  • Element list: ['Li', 'Al', 'Br', 'O']
  • Chemical System: Al-Br-Li-O
  • Density: 2.7252550169060807
  • Atomic Density: 0.06930557022583267
  • Unit Cell Volume: 288.5770932239626
  • Molar Volume: 8.689259377531725
  • Full Formula: Li2 Al4 Br2 O12
  • Reduced Formula: LiAl2BrO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -116.62956144
  • Final energy per atom: -5.831478072
  • 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.