Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-605047

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-605047
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-P
  • Density: 1.7164364865569788
  • Atomic Density: 0.0658648998197445
  • Unit Cell Volume: 1214.6074801440475
  • Molar Volume: 9.143171516970447
  • Full Formula: P8 H24 C20 N8 Cl16 O4
  • Reduced Formula: P2H6C5N2Cl4O
  • Formula Anonymous: AB2C2D4E5F6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -452.17109753
  • Final energy per atom: -5.652138719125
  • 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.