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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213962

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-1213962
  • 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: 22
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'F']
  • Chemical System: Al-Ca-F
  • Density: 2.893016088093398
  • Atomic Density: 0.07789496128008123
  • Unit Cell Volume: 282.4316186626784
  • Molar Volume: 7.731104375733146
  • Full Formula: Ca2 Al4 F16
  • Reduced Formula: CaAl2F8
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -135.53952952
  • Final energy per atom: -6.160887705454545
  • 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.