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  1. Third-Parties
  2. MatprojStructure
  3. mp-862632

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-862632
  • 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: 4
  • Number of elements: 3
  • Element list: ['Li', 'Ca', 'Al']
  • Chemical System: Al-Ca-Li
  • Density: 1.7245262155817287
  • Atomic Density: 0.036414700768728915
  • Unit Cell Volume: 109.845746787929
  • Molar Volume: 16.537663726105656
  • Full Formula: Li1 Ca2 Al1
  • Reduced Formula: LiCa2Al
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -10.23872697
  • Final energy per atom: -2.5596817425
  • 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.