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  1. Third-Parties
  2. MatprojStructure
  3. mp-530850

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-530850
  • 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: 72
  • Number of elements: 3
  • Element list: ['Ta', 'Cu', 'O']
  • Chemical System: Cu-O-Ta
  • Density: 7.915286726699752
  • Atomic Density: 0.08227298469367186
  • Unit Cell Volume: 875.1353833591742
  • Molar Volume: 7.319706198118762
  • Full Formula: Ta16 Cu8 O48
  • Reduced Formula: Ta2CuO6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -659.95561115
  • Final energy per atom: -9.16605015486111
  • 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.