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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198782

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-1198782
  • 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: 64
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'H', 'O']
  • Chemical System: Al-Ca-H-O
  • Density: 2.67975442035577
  • Atomic Density: 0.08839040639221038
  • Unit Cell Volume: 724.0604790978782
  • Molar Volume: 6.81311581856322
  • Full Formula: Ca8 Al12 H12 O32
  • Reduced Formula: Ca2Al3H3O8
  • Formula Anonymous: A2B3C3D8
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -443.98287131
  • Final energy per atom: -6.93723236421875
  • 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.