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  1. Third-Parties
  2. MatprojStructure
  3. mp-694913

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-694913
  • 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: 80
  • Number of elements: 5
  • Element list: ['Ca', 'Ta', 'Ga', 'Cu', 'O']
  • Chemical System: Ca-Cu-Ga-O-Ta
  • Density: 7.138795676624856
  • Atomic Density: 0.09304865836858761
  • Unit Cell Volume: 859.7652174962178
  • Molar Volume: 6.472033950392799
  • Full Formula: Ca4 Ta8 Ga8 Cu12 O48
  • Reduced Formula: CaTa2Ga2(CuO4)3
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -610.67673401
  • Final energy per atom: -7.633459175125
  • 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.