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  1. Third-Parties
  2. MatprojStructure
  3. mp-12147

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-12147
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 264
  • Number of elements: 3
  • Element list: ['O', 'Al', 'Ca']
  • Chemical System: Al-Ca-O
  • Density: 2.943204633766907
  • Atomic Density: 0.07215878065530557
  • Unit Cell Volume: 3658.598407601959
  • Molar Volume: 8.345679770791989
  • Full Formula: Ca72 Al48 O144
  • Reduced Formula: Ca3Al2O6
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -1933.805179
  • Final energy per atom: -7.325019617424243
  • 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.