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  1. Third-Parties
  2. MatprojStructure
  3. mp-690271

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-690271
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 1.9601438539577893
  • Atomic Density: 0.08706757923604784
  • Unit Cell Volume: 1217.4451263038416
  • Molar Volume: 6.9166282246959545
  • Full Formula: Ca4 Al8 Si8 H36 O50
  • Reduced Formula: Ca2Al4Si4H18O25
  • Formula Anonymous: A2B4C4D18E25
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -658.91753112
  • Final energy per atom: -6.216203123773585
  • 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.