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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227373

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-1227373
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'Cl', 'O']
  • Chemical System: Al-Ca-Cl-O-Si
  • Density: 2.0152606971687366
  • Atomic Density: 0.05214432270225844
  • Unit Cell Volume: 862.9894429149617
  • Molar Volume: 11.54898644361752
  • Full Formula: Ca3 Al6 Si6 Cl6 O24
  • Reduced Formula: CaAl2Si2(ClO4)2
  • Formula Anonymous: AB2C2D2E8
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -314.47435353
  • Final energy per atom: -6.988318967333333
  • 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.