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  1. Third-Parties
  2. MatprojStructure
  3. mp-680193

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-680193
  • 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: 184
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 3.460090232210454
  • Atomic Density: 0.09039237970089675
  • Unit Cell Volume: 2035.5698191467638
  • Molar Volume: 6.662221727016061
  • Full Formula: Ca32 Al48 O104
  • Reduced Formula: Ca4Al6O13
  • Formula Anonymous: A4B6C13
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1385.90863226
  • Final energy per atom: -7.532112131847827
  • 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.