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  1. Third-Parties
  2. MatprojStructure
  3. mp-556842

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-556842
  • 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: 31
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'N', 'O']
  • Chemical System: Cu-H-N-O
  • Density: 1.8627285046506907
  • Atomic Density: 0.10117616817640823
  • Unit Cell Volume: 306.39626464158215
  • Molar Volume: 5.952133658096189
  • Full Formula: Cu1 H12 N10 O8
  • Reduced Formula: CuH12(N5O4)2
  • Formula Anonymous: AB8C10D12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -180.98988837
  • Final energy per atom: -5.838383495806451
  • 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.