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  1. Third-Parties
  2. MatprojStructure
  3. mp-690769

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-690769
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 6
  • Element list: ['Cu', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: Cu-F-H-N-O-P
  • Density: 2.1912535970092346
  • Atomic Density: 0.10744850308109219
  • Unit Cell Volume: 251.2831656633029
  • Molar Volume: 5.604676274973365
  • Full Formula: Cu1 P2 H12 N2 O8 F2
  • Reduced Formula: CuP2H12N2(O4F)2
  • Formula Anonymous: AB2C2D2E8F12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -155.89122129
  • Final energy per atom: -5.773748936666667
  • 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.