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  1. Third-Parties
  2. MatprojStructure
  3. mp-647452

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-647452
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'Cu', 'O']
  • Chemical System: Ca-Cu-O-Ti
  • Density: 4.416513148309275
  • Atomic Density: 0.08660979658202825
  • Unit Cell Volume: 230.92075942076568
  • Molar Volume: 6.953186588189736
  • Full Formula: Ca1 Ti4 Cu3 O12
  • Reduced Formula: CaTi4(CuO4)3
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -151.61120585
  • Final energy per atom: -7.5805602925
  • 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.