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  1. Third-Parties
  2. MatprojStructure
  3. mp-1264155

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-1264155
  • 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: 82
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.7089914981942456
  • Atomic Density: 0.07665131712696788
  • Unit Cell Volume: 1069.7793994090457
  • Molar Volume: 7.85653917730431
  • Full Formula: Ca12 Al12 Si6 H4 O48
  • Reduced Formula: Ca6Al6Si3(HO12)2
  • Formula Anonymous: A2B3C6D6E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -604.64600683
  • Final energy per atom: -7.373731790609757
  • 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.