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  1. Third-Parties
  2. MatprojStructure
  3. mp-1407767

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-1407767
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'F']
  • Chemical System: Ca-F-Ti
  • Density: 3.2759251278079726
  • Atomic Density: 0.07220293709487167
  • Unit Cell Volume: 166.1982252083803
  • Molar Volume: 8.34057588555872
  • Full Formula: Ca2 Ti2 F8
  • Reduced Formula: CaTiF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -77.77529209
  • Final energy per atom: -6.481274340833333
  • 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.