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  1. Third-Parties
  2. MatprojStructure
  3. mp-698361

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-698361
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 126
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cu-H-N-O
  • Density: 1.4112179993856186
  • Atomic Density: 0.11539490539106642
  • Unit Cell Volume: 1091.902624062939
  • Molar Volume: 5.2187232526352245
  • Full Formula: Cu2 H72 C16 N20 O16
  • Reduced Formula: CuH36C8(N5O4)2
  • Formula Anonymous: AB8C8D10E36
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -715.4880320599999
  • Final energy per atom: -5.678476444920634
  • 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.