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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181539

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-1181539
  • 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: 9
  • Number of elements: 3
  • Element list: ['Cu', 'Br', 'N']
  • Chemical System: Br-Cu-N
  • Density: 3.6060369941958834
  • Atomic Density: 0.06358108297127132
  • Unit Cell Volume: 141.5515367057618
  • Molar Volume: 9.47159198707116
  • Full Formula: Cu1 Br2 N6
  • Reduced Formula: Cu(BrN3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -41.34089659
  • Final energy per atom: -4.593432954444444
  • 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.