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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227798

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-1227798
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 6
  • Element list: ['Ca', 'Be', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Be-Ca-H-O-Si
  • Density: 2.6384113042097
  • Atomic Density: 0.08063826717643818
  • Unit Cell Volume: 1165.6996521803485
  • Molar Volume: 7.468092967354361
  • Full Formula: Ca8 Be5 Al3 Si18 H4 O56
  • Reduced Formula: Ca8Be5Al3Si18(HO14)4
  • Formula Anonymous: A3B4C5D8E18F56
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -734.4151048599999
  • Final energy per atom: -7.812926647446807
  • 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.