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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181798

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-1181798
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 6
  • Element list: ['K', 'Na', 'Ti', 'H', 'O', 'F']
  • Chemical System: F-H-K-Na-O-Ti
  • Density: 2.166140543088752
  • Atomic Density: 0.0663399757450304
  • Unit Cell Volume: 723.5456368642965
  • Molar Volume: 9.077695148917996
  • Full Formula: K4 Na4 Ti4 H8 O12 F16
  • Reduced Formula: KNaTiH2O3F4
  • Formula Anonymous: ABCD2E3F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -266.60628452000003
  • Final energy per atom: -5.554297594166667
  • 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.