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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227925

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-1227925
  • 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: 80
  • Number of elements: 6
  • Element list: ['Ca', 'Zr', 'Al', 'Fe', 'Si', 'O']
  • Chemical System: Al-Ca-Fe-O-Si-Zr
  • Density: 3.940903065229419
  • Atomic Density: 0.0783790910760012
  • Unit Cell Volume: 1020.6803740863371
  • Molar Volume: 7.683351104646723
  • Full Formula: Ca12 Zr8 Al4 Fe4 Si4 O48
  • Reduced Formula: Ca3Zr2AlFeSiO12
  • Formula Anonymous: ABCD2E3F12
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -669.0435544499999
  • Final energy per atom: -8.363044430625
  • 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.