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  1. Third-Parties
  2. MatprojStructure
  3. mp-531291

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-531291
  • 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: 73
  • Number of elements: 3
  • Element list: ['Ta', 'Cu', 'O']
  • Chemical System: Cu-O-Ta
  • Density: 8.008944602756218
  • Atomic Density: 0.08313624004113762
  • Unit Cell Volume: 878.0767564647861
  • Molar Volume: 7.243701130842715
  • Full Formula: Ta16 Cu9 O48
  • Reduced Formula: Ta16(Cu3O16)3
  • Formula Anonymous: A9B16C48
  • Spacegroup Number: 69
  • Spacegroup Symbol: Fmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -664.42126206
  • Final energy per atom: -9.101661124109588
  • 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.