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  1. Third-Parties
  2. MatprojStructure
  3. mp-534982

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-534982
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 71
  • Number of elements: 6
  • Element list: ['Al', 'Si', 'H', 'Cl', 'O', 'F']
  • Chemical System: Al-Cl-F-H-O-Si
  • Density: 2.7958426832866032
  • Atomic Density: 0.10298943853653525
  • Unit Cell Volume: 689.3910774628888
  • Molar Volume: 5.847338179112084
  • Full Formula: Al13 Si5 H14 Cl1 O34 F4
  • Reduced Formula: Al13Si5H14Cl(O17F2)2
  • Formula Anonymous: AB4C5D13E14F34
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -497.09604773000007
  • Final energy per atom: -7.001352784929578
  • 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.