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  1. Third-Parties
  2. MatprojStructure
  3. mp-23830

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-23830
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['Cr', 'H', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-Cr-H-O-S
  • Density: 1.4247713888040257
  • Atomic Density: 0.08755897328763569
  • Unit Cell Volume: 730.9359349127672
  • Molar Volume: 6.877811072792004
  • Full Formula: Cr1 H36 C12 S6 Cl3 O6
  • Reduced Formula: CrH36C12S6(ClO2)3
  • Formula Anonymous: AB3C6D6E12F36
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -330.87640723000004
  • Final energy per atom: -5.169943862968751
  • 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.