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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227590

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-1227590
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'O', 'F']
  • Chemical System: Al-Ca-F-O
  • Density: 2.932849376218852
  • Atomic Density: 0.07676490327094523
  • Unit Cell Volume: 625.2857484960517
  • Molar Volume: 7.844914151385796
  • Full Formula: Ca8 Al12 O24 F4
  • Reduced Formula: Ca2Al3O6F
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -357.52235042
  • Final energy per atom: -7.448382300416667
  • 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.