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  1. Third-Parties
  2. MatprojStructure
  3. mp-545481

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-545481
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Ca', 'Cu', 'Br', 'O']
  • Chemical System: Br-Ca-Cu-O
  • Density: 4.171489837215984
  • Atomic Density: 0.052412661876868404
  • Unit Cell Volume: 133.55551405583833
  • Molar Volume: 11.489858641691672
  • Full Formula: Ca2 Cu1 Br2 O2
  • Reduced Formula: Ca2Cu(BrO)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -37.10090385
  • Final energy per atom: -5.300129121428571
  • 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.