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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228327

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-1228327
  • 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: 36
  • Number of elements: 3
  • Element list: ['Ba', 'Br', 'Cl']
  • Chemical System: Ba-Br-Cl
  • Density: 4.4181593625195505
  • Atomic Density: 0.029839265188241544
  • Unit Cell Volume: 1206.4640256016141
  • Molar Volume: 20.181933844581007
  • Full Formula: Ba12 Br16 Cl8
  • Reduced Formula: Ba3(Br2Cl)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -161.79049716000003
  • Final energy per atom: -4.494180476666667
  • 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.