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  1. Third-Parties
  2. MatprojStructure
  3. mp-27727

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-27727
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['C', 'Cl', 'O']
  • Chemical System: C-Cl-O
  • Density: 1.5590507416570836
  • Atomic Density: 0.03796681438708534
  • Unit Cell Volume: 842.8413212061587
  • Molar Volume: 15.861590858274564
  • Full Formula: C8 Cl16 O8
  • Reduced Formula: CCl2O
  • Formula Anonymous: ABC2
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -176.59987766
  • Final energy per atom: -5.518746176875
  • 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.