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  1. Third-Parties
  2. MatprojStructure
  3. mp-626222

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-626222
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 3
  • Element list: ['H', 'Cl', 'O']
  • Chemical System: Cl-H-O
  • Density: 1.7032845003696369
  • Atomic Density: 0.09018231362736193
  • Unit Cell Volume: 532.2551403852704
  • Molar Volume: 6.677740365903456
  • Full Formula: H20 Cl4 O24
  • Reduced Formula: H5ClO6
  • Formula Anonymous: AB5C6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -236.62601746
  • Final energy per atom: -4.929708697083334
  • 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.