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  1. Third-Parties
  2. MatprojStructure
  3. mp-743762

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-743762
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 59
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 1.9287465200702383
  • Atomic Density: 0.07425793228831744
  • Unit Cell Volume: 794.5279134749369
  • Molar Volume: 8.109760902873171
  • Full Formula: Ca2 Al4 Si8 H14 O31
  • Reduced Formula: Ca2Al4Si8H14O31
  • Formula Anonymous: A2B4C8D14E31
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -385.6466121
  • Final energy per atom: -6.536383255932204
  • 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.