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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194752

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-1194752
  • 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: 51
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'H', 'S', 'O']
  • Chemical System: Al-Ca-H-O-S
  • Density: 2.6897596097018
  • Atomic Density: 0.10452963304574146
  • Unit Cell Volume: 487.8999238204801
  • Molar Volume: 5.761180427529821
  • Full Formula: Ca1 Al6 H12 S4 O28
  • Reduced Formula: CaAl6H12(SO7)4
  • Formula Anonymous: AB4C6D12E28
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -334.51864564
  • Final energy per atom: -6.559189130196078
  • 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.