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  1. Third-Parties
  2. MatprojStructure
  3. mp-672352

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-672352
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Al', 'I', 'Cl']
  • Chemical System: Al-Cl-I
  • Density: 2.6596977578519088
  • Atomic Density: 0.025816795601251167
  • Unit Cell Volume: 1549.37896312978
  • Molar Volume: 23.326445516375966
  • Full Formula: Al4 I12 Cl24
  • Reduced Formula: Al(ICl2)3
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -120.87833599
  • Final energy per atom: -3.02195839975
  • 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.