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  1. Third-Parties
  2. MatprojStructure
  3. mp-850027

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-850027
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'N', 'O', 'F']
  • Chemical System: Cu-F-H-N-O
  • Density: 2.0028499905491013
  • Atomic Density: 0.1196757926536519
  • Unit Cell Volume: 1403.7926657916603
  • Molar Volume: 5.032045851936318
  • Full Formula: Cu8 H96 N16 O16 F32
  • Reduced Formula: CuH12N2(OF2)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -829.8022380200001
  • Final energy per atom: -4.939299035833334
  • 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.