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  1. Third-Parties
  2. MatprojStructure
  3. mp-6873

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-6873
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'O', 'F']
  • Chemical System: Al-Ca-F-O-Si
  • Density: 3.315113816018456
  • Atomic Density: 0.08965517138850838
  • Unit Cell Volume: 178.46154050240108
  • Molar Volume: 6.717003232199378
  • Full Formula: Ca2 Al2 Si2 O8 F2
  • Reduced Formula: CaAlSiO4F
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -122.50584469
  • Final energy per atom: -7.656615293125
  • 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.