Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555016

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-555016
  • 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: 80
  • Number of elements: 5
  • Element list: ['C', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-N-O-S
  • Density: 1.927144098024932
  • Atomic Density: 0.0549487728573177
  • Unit Cell Volume: 1455.9014849654855
  • Molar Volume: 10.959554593943972
  • Full Formula: C8 S24 N8 O16 F24
  • Reduced Formula: CS3NO2F3
  • Formula Anonymous: ABC2D3E3
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -452.69187491
  • Final energy per atom: -5.6586484363750005
  • 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.