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  1. Third-Parties
  2. MatprojStructure
  3. mp-1253743

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-1253743
  • 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: 18
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'Al', 'O']
  • Chemical System: Al-Ca-O-Ti
  • Density: 3.46628053434841
  • Atomic Density: 0.07994409943338604
  • Unit Cell Volume: 225.1573302792487
  • Molar Volume: 7.532939644930255
  • Full Formula: Ca4 Ti2 Al2 O10
  • Reduced Formula: Ca2TiAlO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 46
  • Spacegroup Symbol: Ima2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -141.3190001
  • Final energy per atom: -7.851055561111112
  • 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.