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  1. Third-Parties
  2. MatprojStructure
  3. mp-560993

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-560993
  • 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: 44
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Si', 'O']
  • Chemical System: Al-Ca-O-Si
  • Density: 3.747960036821652
  • Atomic Density: 0.10935169386000936
  • Unit Cell Volume: 402.37145348958416
  • Molar Volume: 5.50713075163652
  • Full Formula: Ca1 Al12 Si4 O27
  • Reduced Formula: CaAl12Si4O27
  • Formula Anonymous: AB4C12D27
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -350.25953451
  • Final energy per atom: -7.9604439661363635
  • 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.