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  1. Third-Parties
  2. MatprojStructure
  3. mp-1346599

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-1346599
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ca', 'Ta', 'Cu', 'O']
  • Chemical System: Ca-Cu-O-Ta
  • Density: 5.830142503027792
  • Atomic Density: 0.08346665710730959
  • Unit Cell Volume: 239.61664086159382
  • Molar Volume: 7.215025698534428
  • Full Formula: Ca4 Ta2 Cu2 O12
  • Reduced Formula: Ca2TaCuO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -154.70343614
  • Final energy per atom: -7.735171807
  • 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.