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  1. Third-Parties
  2. MatprojStructure
  3. mp-696795

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-696795
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'N', 'O']
  • Chemical System: Cu-H-N-O
  • Density: 2.7333447771140715
  • Atomic Density: 0.0822621740881403
  • Unit Cell Volume: 291.7501301908828
  • Molar Volume: 7.3206681281575925
  • Full Formula: Cu4 H6 N2 O12
  • Reduced Formula: Cu2H3NO6
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -132.47360248
  • Final energy per atom: -5.519733436666667
  • 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.