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  1. Third-Parties
  2. MatprojStructure
  3. mp-23915

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-23915
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 3.2490783386372577
  • Atomic Density: 0.09474063652680625
  • Unit Cell Volume: 928.8516863099285
  • Molar Volume: 6.356449545592904
  • Full Formula: Ca8 Al12 Si12 H4 O52
  • Reduced Formula: Ca2Al3Si3HO13
  • Formula Anonymous: AB2C3D3E13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -684.98656745
  • Final energy per atom: -7.783938266477273
  • 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.