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  1. Third-Parties
  2. MatprojStructure
  3. mp-1412329

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-1412329
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'F']
  • Chemical System: Ca-F-Ti
  • Density: 2.5478443640423114
  • Atomic Density: 0.06122395198533056
  • Unit Cell Volume: 212.33519853659297
  • Molar Volume: 9.836249645306992
  • Full Formula: Ca1 Ti2 F10
  • Reduced Formula: CaTi2F10
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -86.71869183000001
  • Final energy per atom: -6.6706686023076935
  • 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.