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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228639

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-1228639
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Ba', 'Lu', 'B', 'Cl', 'O']
  • Chemical System: B-Ba-Cl-Lu-O
  • Density: 5.180499769609128
  • Atomic Density: 0.0621166595042811
  • Unit Cell Volume: 386.36977892132
  • Molar Volume: 9.69488830864279
  • Full Formula: Ba4 Lu2 B4 Cl2 O12
  • Reduced Formula: Ba2LuB2ClO6
  • Formula Anonymous: ABC2D2E6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -186.63484526
  • Final energy per atom: -7.776451885833333
  • 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.