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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197037

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-1197037
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.361139901475551
  • Atomic Density: 0.09017663537346733
  • Unit Cell Volume: 909.326453137182
  • Molar Volume: 6.678160850711773
  • Full Formula: Ca4 Al8 Si8 H20 O42
  • Reduced Formula: Ca2Al4Si4H10O21
  • Formula Anonymous: A2B4C4D10E21
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -572.7212445600001
  • Final energy per atom: -6.984405421463415
  • 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.