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  1. Third-Parties
  2. MatprojStructure
  3. mp-706670

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-706670
  • 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: 55
  • Number of elements: 6
  • Element list: ['Al', 'Cu', 'H', 'S', 'Cl', 'O']
  • Chemical System: Al-Cl-Cu-H-O-S
  • Density: 1.807068354600658
  • Atomic Density: 0.10494695226974451
  • Unit Cell Volume: 524.0742947792694
  • Molar Volume: 5.738271221560897
  • Full Formula: Al1 Cu1 H28 S2 Cl1 O22
  • Reduced Formula: AlCuH28S2ClO22
  • Formula Anonymous: ABCD2E22F28
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -301.50646553
  • Final energy per atom: -5.481935736909091
  • 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.