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  1. Third-Parties
  2. MatprojStructure
  3. mp-721856

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-721856
  • 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: 18
  • Number of elements: 4
  • Element list: ['K', 'Ti', 'O', 'F']
  • Chemical System: F-K-O-Ti
  • Density: 2.697216008334136
  • Atomic Density: 0.06245818189522737
  • Unit Cell Volume: 288.19282684524376
  • Molar Volume: 9.64187649602425
  • Full Formula: K4 Ti2 O4 F8
  • Reduced Formula: K2Ti(OF2)2
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -105.39066125
  • Final energy per atom: -5.855036736111111
  • 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.