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  1. Third-Parties
  2. MatprojStructure
  3. mp-729390

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-729390
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['Cu', 'C', 'Br', 'N']
  • Chemical System: Br-C-Cu-N
  • Density: 2.7040792230206363
  • Atomic Density: 0.031063479464754316
  • Unit Cell Volume: 2832.908660468889
  • Molar Volume: 19.38656217450761
  • Full Formula: Cu16 C24 Br40 N8
  • Reduced Formula: Cu2C3Br5N
  • Formula Anonymous: AB2C3D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -406.33171801
  • Final energy per atom: -4.617405886477273
  • 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.