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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214076

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-1214076
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 1.8804370429689075
  • Atomic Density: 0.05939417673576356
  • Unit Cell Volume: 707.1400313679262
  • Molar Volume: 10.139278109353492
  • Full Formula: Ca2 Al4 Si8 H4 O24
  • Reduced Formula: CaAl2Si4(HO6)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -311.894822
  • Final energy per atom: -7.42606719047619
  • 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.