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  1. Third-Parties
  2. MatprojStructure
  3. mp-646122

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-646122
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 184
  • Number of elements: 2
  • Element list: ['C', 'Cl']
  • Chemical System: C-Cl
  • Density: 1.8763731695732895
  • Atomic Density: 0.07498997816775722
  • Unit Cell Volume: 2453.6612024126825
  • Molar Volume: 8.030594096891319
  • Full Formula: C160 Cl24
  • Reduced Formula: C20Cl3
  • Formula Anonymous: A3B20
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1490.46355708
  • Final energy per atom: -8.100345418913044
  • 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.