Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559879

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-559879
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['P', 'S', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-P-S
  • Density: 1.9726397814153738
  • Atomic Density: 0.04310574595448155
  • Unit Cell Volume: 1299.1307483492901
  • Molar Volume: 13.970621843220648
  • Full Formula: P4 S8 N4 Cl24 O16
  • Reduced Formula: PS2N(Cl3O2)2
  • Formula Anonymous: ABC2D4E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -275.2193137
  • Final energy per atom: -4.914630601785714
  • 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.