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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204966

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-1204966
  • 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: 77
  • Number of elements: 6
  • Element list: ['Cd', 'Co', 'H', 'Br', 'N', 'O']
  • Chemical System: Br-Cd-Co-H-N-O
  • Density: 2.834653117202878
  • Atomic Density: 0.0777604117919425
  • Unit Cell Volume: 990.2210935562292
  • Molar Volume: 7.744481570021742
  • Full Formula: Cd3 Co2 H44 Br12 N12 O4
  • Reduced Formula: Cd3Co2H44Br12(N3O)4
  • Formula Anonymous: A2B3C4D12E12F44
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -364.71795772
  • Final energy per atom: -4.7365968535064935
  • 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.