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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201431

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-1201431
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-P
  • Density: 1.7400146995489671
  • Atomic Density: 0.03792662734346531
  • Unit Cell Volume: 2003.869189626076
  • Molar Volume: 15.87839779546758
  • Full Formula: P12 H8 C4 N8 Cl44
  • Reduced Formula: P3H2CN2Cl11
  • Formula Anonymous: AB2C2D3E11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -344.70633752
  • Final energy per atom: -4.535609704210526
  • 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.