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  1. Third-Parties
  2. MatprojStructure
  3. mp-677078

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-677078
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'Cl', 'O']
  • Chemical System: Al-Ca-Cl-O-Si
  • Density: 2.9276659476857363
  • Atomic Density: 0.06846619971313204
  • Unit Cell Volume: 496.5954024388283
  • Molar Volume: 8.795786512516091
  • Full Formula: Ca11 Al1 Si3 Cl1 O18
  • Reduced Formula: Ca11AlSi3ClO18
  • Formula Anonymous: ABC3D11E18
  • Spacegroup Number: 42
  • Spacegroup Symbol: Fmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -248.04504052
  • Final energy per atom: -7.295442368235293
  • 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.