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  1. Third-Parties
  2. MatprojStructure
  3. mp-561507

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-561507
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.742370881241091
  • Atomic Density: 0.07164247558349514
  • Unit Cell Volume: 321.0385991365533
  • Molar Volume: 8.405824493015384
  • Full Formula: Ca4 Al6 O13
  • Reduced Formula: Ca4Al6O13
  • Formula Anonymous: A4B6C13
  • Spacegroup Number: 217
  • Spacegroup Symbol: I-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -170.52559608
  • Final energy per atom: -7.4141563513043485
  • 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.