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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229293

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-1229293
  • 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: 80
  • Number of elements: 6
  • Element list: ['Al', 'Cu', 'H', 'S', 'Cl', 'O']
  • Chemical System: Al-Cl-Cu-H-O-S
  • Density: 3.2875461346739367
  • Atomic Density: 0.10000798182003036
  • Unit Cell Volume: 799.9361505361064
  • Molar Volume: 6.021660121926229
  • Full Formula: Al2 Cu12 H24 S2 Cl2 O38
  • Reduced Formula: AlCu6H12SClO19
  • Formula Anonymous: ABCD6E12F19
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -434.0517102
  • Final energy per atom: -5.4256463775
  • 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.