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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196509

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-1196509
  • 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: 144
  • Number of elements: 6
  • Element list: ['Cr', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cr-H-N-O-P
  • Density: 1.9321256026144933
  • Atomic Density: 0.10392063470496522
  • Unit Cell Volume: 1385.6728301248513
  • Molar Volume: 5.794942243277377
  • Full Formula: Cr4 P12 H64 C12 N4 O48
  • Reduced Formula: CrP3H16C3NO12
  • Formula Anonymous: ABC3D3E12F16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -889.2580915200001
  • Final energy per atom: -6.175403413333334
  • 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.