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  1. Third-Parties
  2. MatprojStructure
  3. mp-721592

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-721592
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.569510948065612
  • Atomic Density: 0.06547871613561582
  • Unit Cell Volume: 885.7840138446464
  • Molar Volume: 9.197096576431464
  • Full Formula: Ca12 Al14 O32
  • Reduced Formula: Ca6Al7O16
  • Formula Anonymous: A6B7C16
  • Spacegroup Number: 220
  • Spacegroup Symbol: I-43d
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -432.59783338
  • Final energy per atom: -7.458583334137931
  • 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.