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  1. Third-Parties
  2. MatprojStructure
  3. mp-684745

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-684745
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Cs', 'Ti', 'Nb', 'O', 'F']
  • Chemical System: Cs-F-Nb-O-Ti
  • Density: 4.215563538597492
  • Atomic Density: 0.06081893249098603
  • Unit Cell Volume: 295.9604725496913
  • Molar Volume: 9.901753472724208
  • Full Formula: Cs2 Ti2 Nb2 O8 F4
  • Reduced Formula: CsTiNb(O2F)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -143.60436405
  • Final energy per atom: -7.978020224999999
  • 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.