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  1. Third-Parties
  2. MatprojStructure
  3. mp-559917

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-559917
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 4
  • Element list: ['P', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-P
  • Density: 1.7831573623001136
  • Atomic Density: 0.035898638918239606
  • Unit Cell Volume: 4011.294142041568
  • Molar Volume: 16.775401356345665
  • Full Formula: P32 N16 Cl80 O16
  • Reduced Formula: P2NCl5O
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -720.07348116
  • Final energy per atom: -5.000510285833333
  • 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.