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  1. Third-Parties
  2. MatprojStructure
  3. mp-768972

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-768972
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'Cl']
  • Chemical System: Ba-Cl-Y
  • Density: 3.019679775684273
  • Atomic Density: 0.030450668240059025
  • Unit Cell Volume: 1116.5600614068526
  • Molar Volume: 19.776711343489147
  • Full Formula: Ba6 Y4 Cl24
  • Reduced Formula: Ba3Y2Cl12
  • Formula Anonymous: A2B3C12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -177.02293680999998
  • Final energy per atom: -5.206556964999999
  • 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.