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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196599

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-1196599
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'N', 'O', 'F']
  • Chemical System: Cu-F-H-N-O
  • Density: 2.467246937622212
  • Atomic Density: 0.12166145852401479
  • Unit Cell Volume: 279.46401771345467
  • Molar Volume: 4.949916623604581
  • Full Formula: Cu2 H16 N4 O4 F8
  • Reduced Formula: CuH8N2(OF2)2
  • Formula Anonymous: AB2C2D4E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -169.78267238
  • Final energy per atom: -4.9936080111764705
  • 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.