Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557379

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-557379
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-P
  • Density: 1.5954478270508288
  • Atomic Density: 0.07072154582230002
  • Unit Cell Volume: 961.5174443565138
  • Molar Volume: 8.515284401632933
  • Full Formula: P8 H24 C16 N8 Cl8 O4
  • Reduced Formula: P2H6C4N2Cl2O
  • Formula Anonymous: AB2C2D2E4F6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -399.28667191
  • Final energy per atom: -5.871862822205882
  • 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.