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  1. Third-Parties
  2. MatprojStructure
  3. mp-695616

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-695616
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 6
  • Element list: ['Ca', 'Ti', 'Al', 'Si', 'O', 'F']
  • Chemical System: Al-Ca-F-O-Si-Ti
  • Density: 3.335397666148229
  • Atomic Density: 0.08871907836050527
  • Unit Cell Volume: 1082.0671469321298
  • Molar Volume: 6.787875698538426
  • Full Formula: Ca12 Ti2 Al10 Si12 O50 F10
  • Reduced Formula: Ca6TiAl5Si6(O5F)5
  • Formula Anonymous: AB5C5D6E6F25
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -748.1815053
  • Final energy per atom: -7.793557346875001
  • 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.