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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228061

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-1228061
  • 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: 12
  • Number of elements: 5
  • Element list: ['Ba', 'Cu', 'I', 'Br', 'O']
  • Chemical System: Ba-Br-Cu-I-O
  • Density: 4.678834838997872
  • Atomic Density: 0.035696479862686294
  • Unit Cell Volume: 336.1676010116521
  • Molar Volume: 16.87040510203073
  • Full Formula: Ba4 Cu2 I1 Br1 O4
  • Reduced Formula: Ba4Cu2IBrO4
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 10
  • Spacegroup Symbol: P12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -66.35451237
  • Final energy per atom: -5.529542697499999
  • 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.