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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199939

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-1199939
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Cd', 'C', 'Br', 'N']
  • Chemical System: Br-C-Cd-N
  • Density: 3.29151235197341
  • Atomic Density: 0.044554846966343244
  • Unit Cell Volume: 942.6583830874074
  • Molar Volume: 13.516241598919931
  • Full Formula: Cd4 C18 Br14 N6
  • Reduced Formula: Cd2C9Br7N3
  • Formula Anonymous: A2B3C7D9
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -197.79641733
  • Final energy per atom: -4.709438507857143
  • 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.