Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-600233

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-600233
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 6
  • Element list: ['Co', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-Co-H-N-O
  • Density: 1.7137632830089133
  • Atomic Density: 0.0947413037700932
  • Unit Cell Volume: 1013.2856122917757
  • Molar Volume: 6.3564047784415205
  • Full Formula: Co4 H56 C12 N4 Cl12 O8
  • Reduced Formula: CoH14C3NCl3O2
  • Formula Anonymous: ABC2D3E3F14
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -489.50094537
  • Final energy per atom: -5.0989681809375
  • 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.