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  1. Third-Parties
  2. MatprojStructure
  3. mp-776825

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-776825
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'F']
  • Chemical System: Ba-F-Y
  • Density: 2.7851403185698786
  • Atomic Density: 0.04104021710015728
  • Unit Cell Volume: 1461.980570267745
  • Molar Volume: 14.673754637562386
  • Full Formula: Ba4 Y12 F44
  • Reduced Formula: BaY3F11
  • Formula Anonymous: AB3C11
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -427.82640395
  • Final energy per atom: -7.130440065833333
  • 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.