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  1. Third-Parties
  2. MatprojStructure
  3. mp-720855

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-720855
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 6
  • Element list: ['Co', 'H', 'S', 'N', 'Cl', 'O']
  • Chemical System: Cl-Co-H-N-O-S
  • Density: 1.7521463888485844
  • Atomic Density: 0.10221772159305827
  • Unit Cell Volume: 1173.964730672977
  • Molar Volume: 5.8914840461567985
  • Full Formula: Co4 H68 S8 N20 Cl4 O16
  • Reduced Formula: CoH17S2N5ClO4
  • Formula Anonymous: ABC2D4E5F17
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -637.37172939
  • Final energy per atom: -5.31143107825
  • 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.