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  1. Third-Parties
  2. MatprojStructure
  3. mp-1041633

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-1041633
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 4
  • Element list: ['Ca', 'Ta', 'Cu', 'O']
  • Chemical System: Ca-Cu-O-Ta
  • Density: 5.420010011300293
  • Atomic Density: 0.06216987390250263
  • Unit Cell Volume: 1061.607429082194
  • Molar Volume: 9.686589954234378
  • Full Formula: Ca6 Ta12 Cu6 O42
  • Reduced Formula: CaTa2CuO7
  • Formula Anonymous: ABC2D7
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -575.5032086
  • Final energy per atom: -8.719745584848484
  • 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.