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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223072

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-1223072
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['La', 'Br', 'Cl', 'O']
  • Chemical System: Br-Cl-La-O
  • Density: 5.464310434521621
  • Atomic Density: 0.04899996824013029
  • Unit Cell Volume: 244.89811791698608
  • Molar Volume: 12.2900911496264
  • Full Formula: La4 Br1 Cl3 O4
  • Reduced Formula: La4BrCl3O4
  • Formula Anonymous: AB3C4D4
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -89.34312681
  • Final energy per atom: -7.4452605675
  • 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.