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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227593

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-1227593
  • 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: 30
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.727735948088812
  • Atomic Density: 0.08432202092752697
  • Unit Cell Volume: 355.77894919981077
  • Molar Volume: 7.141836371753833
  • Full Formula: Ca4 Al4 Si2 H4 O16
  • Reduced Formula: Ca2Al2Si(HO4)2
  • Formula Anonymous: AB2C2D2E8
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -217.82684622
  • Final energy per atom: -7.260894874
  • 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.