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  1. Third-Parties
  2. MatprojStructure
  3. mp-24392

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-24392
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 7
  • Element list: ['Ca', 'Al', 'Fe', 'Si', 'B', 'H', 'O']
  • Chemical System: Al-B-Ca-Fe-H-O-Si
  • Density: 3.214532810697874
  • Atomic Density: 0.09167897396398869
  • Unit Cell Volume: 589.0118275234089
  • Molar Volume: 6.568726175279279
  • Full Formula: Ca4 Al4 Fe2 Si8 B2 H2 O32
  • Reduced Formula: Ca2Al2FeSi4BHO16
  • Formula Anonymous: ABCD2E2F4G16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -429.50583111
  • Final energy per atom: -7.953811687222221
  • 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.