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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228431

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-1228431
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 5
  • Element list: ['Ba', 'Cu', 'Br', 'Cl', 'O']
  • Chemical System: Ba-Br-Cl-Cu-O
  • Density: 4.670163730067026
  • Atomic Density: 0.04799035890497585
  • Unit Cell Volume: 229.2127054473742
  • Molar Volume: 12.548647056222782
  • Full Formula: Ba2 Cu3 Br1 Cl1 O4
  • Reduced Formula: Ba2Cu3BrClO4
  • Formula Anonymous: ABC2D3E4
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -59.64939970999999
  • Final energy per atom: -5.42267270090909
  • 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.