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  1. Third-Parties
  2. MatprojStructure
  3. mp-1045600

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-1045600
  • 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: 20
  • Number of elements: 4
  • Element list: ['Ti', 'Al', 'Cu', 'O']
  • Chemical System: Al-Cu-O-Ti
  • Density: 4.864842445422688
  • Atomic Density: 0.09748036696698029
  • Unit Cell Volume: 205.16951897375026
  • Molar Volume: 6.177798614607075
  • Full Formula: Ti4 Al1 Cu3 O12
  • Reduced Formula: Ti4Al(CuO4)3
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 204
  • Spacegroup Symbol: Im-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -156.34971393
  • Final energy per atom: -7.8174856965
  • 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.