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  1. Third-Parties
  2. MatprojStructure
  3. mp-866310

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-866310
  • 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: 24
  • Number of elements: 5
  • Element list: ['Ba', 'Y', 'B', 'Cl', 'O']
  • Chemical System: B-Ba-Cl-O-Y
  • Density: 4.3060993047415215
  • Atomic Density: 0.06023314187514541
  • Unit Cell Volume: 398.45173691501145
  • Molar Volume: 9.998051857369529
  • Full Formula: Ba4 Y2 B4 Cl2 O12
  • Reduced Formula: Ba2YB2ClO6
  • Formula Anonymous: ABC2D2E6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -190.02160729
  • Final energy per atom: -7.917566970416666
  • 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.