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  1. Third-Parties
  2. MatprojStructure
  3. mp-541373

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-541373
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['K', 'Ta', 'Cu', 'O']
  • Chemical System: Cu-K-O-Ta
  • Density: 7.40547745503482
  • Atomic Density: 0.07908415390984219
  • Unit Cell Volume: 708.1064566214027
  • Molar Volume: 7.614851347926644
  • Full Formula: K4 Ta12 Cu4 O36
  • Reduced Formula: KTa3CuO9
  • Formula Anonymous: ABC3D9
  • Spacegroup Number: 53
  • Spacegroup Symbol: Pmna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -504.11774393
  • Final energy per atom: -9.002102570178572
  • 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.