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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193701

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-1193701
  • 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: 28
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'Br', 'N']
  • Chemical System: Br-C-Cu-H-N
  • Density: 2.6994734022600886
  • Atomic Density: 0.06134900746839805
  • Unit Cell Volume: 456.4051018172265
  • Molar Volume: 9.81619916687668
  • Full Formula: Cu4 H8 C4 Br4 N8
  • Reduced Formula: CuH2CBrN2
  • Formula Anonymous: ABCD2E2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -161.00315425
  • Final energy per atom: -5.750112651785714
  • 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.