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  1. Third-Parties
  2. MatprojStructure
  3. mp-556409

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-556409
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Mn', 'O']
  • Chemical System: Ba-Ca-Mn-O
  • Density: 5.1618975978344865
  • Atomic Density: 0.06459861320914026
  • Unit Cell Volume: 526.327088321909
  • Molar Volume: 9.322399446104376
  • Full Formula: Ba7 Ca2 Mn5 O20
  • Reduced Formula: Ba7Ca2Mn5O20
  • Formula Anonymous: A2B5C7D20
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -250.74246186
  • Final energy per atom: -7.37477829
  • 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.