Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196906

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-1196906
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Co', 'S', 'N', 'Cl', 'O']
  • Chemical System: Cl-Co-N-O-S
  • Density: 1.8934267979978057
  • Atomic Density: 0.05066950802027113
  • Unit Cell Volume: 1026.2582375813988
  • Molar Volume: 11.885137620816742
  • Full Formula: Co4 S8 N20 Cl4 O16
  • Reduced Formula: CoS2N5ClO4
  • Formula Anonymous: ABC2D4E5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -304.23260968
  • Final energy per atom: -5.85062710923077
  • 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.