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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214006

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-1214006
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.8772248239697875
  • Atomic Density: 0.08803960856566358
  • Unit Cell Volume: 340.7557176679717
  • Molar Volume: 6.840262988571149
  • Full Formula: Ca2 Al4 Si4 H2 O18
  • Reduced Formula: CaAl2Si2HO9
  • Formula Anonymous: ABC2D2E9
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -216.91631972
  • Final energy per atom: -7.230543990666666
  • 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.