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  1. Third-Parties
  2. MatprojStructure
  3. mp-771948

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-771948
  • 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: 52
  • Number of elements: 3
  • Element list: ['Ba', 'La', 'Cl']
  • Chemical System: Ba-Cl-La
  • Density: 3.4902987933950014
  • Atomic Density: 0.03140912551904113
  • Unit Cell Volume: 1655.5698110243811
  • Molar Volume: 19.173220076914276
  • Full Formula: Ba12 La4 Cl36
  • Reduced Formula: Ba3LaCl9
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -261.07439272
  • Final energy per atom: -5.020661398461538
  • 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.