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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214101

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-1214101
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 1.895093600543335
  • Atomic Density: 0.06333297777703502
  • Unit Cell Volume: 915.7946149980525
  • Molar Volume: 9.508696687531515
  • Full Formula: Ca2 Al4 Si12 H8 O32
  • Reduced Formula: CaAl2Si6(HO4)4
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -416.34235823
  • Final energy per atom: -7.178316521206897
  • 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.