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  1. Third-Parties
  2. MatprojStructure
  3. mp-728578

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-728578
  • 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: 46
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-Cr-H-N-O
  • Density: 1.6274956797814257
  • Atomic Density: 0.09220046527668826
  • Unit Cell Volume: 498.9128835950736
  • Molar Volume: 6.531573069537018
  • Full Formula: Cr2 H28 N8 Cl6 O2
  • Reduced Formula: CrH14N4Cl3O
  • Formula Anonymous: ABC3D4E14
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -240.57755993
  • Final energy per atom: -5.229946955
  • 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.