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  1. Third-Parties
  2. MatprojStructure
  3. mp-33318

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-33318
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 57
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.4885105838854327
  • Atomic Density: 0.06419839166691368
  • Unit Cell Volume: 887.8727102033685
  • Molar Volume: 9.380516557556794
  • Full Formula: Ca11 Al14 O32
  • Reduced Formula: Ca11Al14O32
  • Formula Anonymous: A11B14C32
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -429.35518568
  • Final energy per atom: -7.532547117192982
  • 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.