Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558888

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-558888
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 6
  • Element list: ['P', 'S', 'N', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-N-O-P-S
  • Density: 1.964448407116025
  • Atomic Density: 0.05106086818123494
  • Unit Cell Volume: 940.0545213925716
  • Molar Volume: 11.794043020626038
  • Full Formula: P4 S8 N12 Cl8 O8 F8
  • Reduced Formula: PS2N3Cl2(OF)2
  • Formula Anonymous: AB2C2D2E2F3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -272.35193455
  • Final energy per atom: -5.673998636458333
  • 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.