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  1. Third-Parties
  2. MatprojStructure
  3. mp-555563

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-555563
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 7
  • Element list: ['P', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-P-S
  • Density: 1.6937469195950663
  • Atomic Density: 0.06698686684178369
  • Unit Cell Volume: 2149.6751048248557
  • Molar Volume: 8.990031992724331
  • Full Formula: P8 H48 C16 S16 N8 Cl16 O32
  • Reduced Formula: PH6C2S2N(ClO2)2
  • Formula Anonymous: ABC2D2E2F4G6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -783.25087265
  • Final energy per atom: -5.439242171180556
  • 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.