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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228145

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-1228145
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Ta', 'Ru', 'O']
  • Chemical System: Ba-Ca-O-Ru-Ta
  • Density: 5.97564871752365
  • Atomic Density: 0.06440424873912597
  • Unit Cell Volume: 465.80777801658945
  • Molar Volume: 9.350533354395784
  • Full Formula: Ba6 Ca2 Ta1 Ru3 O18
  • Reduced Formula: Ba6Ca2Ta(RuO6)3
  • Formula Anonymous: AB2C3D6E18
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -226.00071956
  • Final energy per atom: -7.533357318666666
  • 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.