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  1. Third-Parties
  2. MatprojStructure
  3. mp-662566

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-662566
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'S', 'O']
  • Chemical System: Al-Ca-O-S
  • Density: 2.5343634018590806
  • Atomic Density: 0.06752600359666097
  • Unit Cell Volume: 1599.3838558119614
  • Molar Volume: 8.918254360158496
  • Full Formula: Ca16 Al24 S4 O64
  • Reduced Formula: Ca4Al6SO16
  • Formula Anonymous: AB4C6D16
  • Spacegroup Number: 27
  • Spacegroup Symbol: Pcc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -810.6186756999999
  • Final energy per atom: -7.505728478703703
  • 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.