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  1. Third-Parties
  2. MatprojStructure
  3. mp-554038

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-554038
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Ca', 'Ta', 'O']
  • Chemical System: Ca-O-Ta
  • Density: 6.819680641484259
  • Atomic Density: 0.07422567066651566
  • Unit Cell Volume: 485.00740615389486
  • Molar Volume: 8.113285748614569
  • Full Formula: Ca4 Ta8 O24
  • Reduced Formula: CaTa2O6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 200
  • Spacegroup Symbol: Pm-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -344.40779135
  • Final energy per atom: -9.566883093055557
  • 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.