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  1. Third-Parties
  2. MatprojStructure
  3. mp-706640

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-706640
  • 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: 50
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.057156269625738
  • Atomic Density: 0.07129547104052389
  • Unit Cell Volume: 701.3068189363714
  • Molar Volume: 8.446736759165324
  • Full Formula: Ca2 Al4 Si8 H8 O28
  • Reduced Formula: CaAl2Si4(H2O7)2
  • Formula Anonymous: AB2C4D4E14
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -357.8076214
  • Final energy per atom: -7.156152428
  • 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.