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  1. Third-Parties
  2. MatprojStructure
  3. mp-562177

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-562177
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Co', 'O']
  • Chemical System: Ba-Ca-Co-O
  • Density: 4.764921718868742
  • Atomic Density: 0.07103628395792672
  • Unit Cell Volume: 732.0202733408535
  • Molar Volume: 8.477556010062106
  • Full Formula: Ba4 Ca4 Co16 O28
  • Reduced Formula: BaCaCo4O7
  • Formula Anonymous: ABC4D7
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -338.34503276000004
  • Final energy per atom: -6.506635245384616
  • 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.