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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227752

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-1227752
  • 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: 44
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'Cl', 'O']
  • Chemical System: Al-Ca-Cl-O-Si
  • Density: 2.0087922835887952
  • Atomic Density: 0.05272848572196713
  • Unit Cell Volume: 834.4635617265457
  • Molar Volume: 11.421038699564106
  • Full Formula: Ca2 Al4 Si8 Cl6 O24
  • Reduced Formula: CaAl2Si4(ClO4)3
  • Formula Anonymous: AB2C3D4E12
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -312.61341277
  • Final energy per atom: -7.104850290227273
  • 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.