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  1. Third-Parties
  2. MatprojStructure
  3. mp-24603

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-24603
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 3.01102492312575
  • Atomic Density: 0.10963781626318977
  • Unit Cell Volume: 693.1914789105165
  • Molar Volume: 5.492758762673292
  • Full Formula: Ca4 Al8 Si8 H16 O40
  • Reduced Formula: CaAl2Si2(H2O5)2
  • Formula Anonymous: AB2C2D4E10
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -540.9997069
  • Final energy per atom: -7.118417196052631
  • 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.