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  1. Third-Parties
  2. MatprojStructure
  3. mp-998427

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-998427
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'Se']
  • Chemical System: Ba-Se-Zr
  • Density: 5.443771322805946
  • Atomic Density: 0.03521806366842557
  • Unit Cell Volume: 567.8903925070365
  • Molar Volume: 17.099579399645116
  • Full Formula: Ba4 Zr4 Se12
  • Reduced Formula: BaZrSe3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -122.22689913
  • Final energy per atom: -6.1113449565
  • 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.