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  1. Third-Parties
  2. MatprojStructure
  3. mp-41473

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-41473
  • 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: 36
  • Number of elements: 5
  • Element list: ['Cs', 'Ti', 'Ni', 'O', 'F']
  • Chemical System: Cs-F-Ni-O-Ti
  • Density: 4.077465701487626
  • Atomic Density: 0.06305922915694996
  • Unit Cell Volume: 570.891850111243
  • Molar Volume: 9.549975222518686
  • Full Formula: Cs4 Ti4 Ni4 O4 F20
  • Reduced Formula: CsTiNiOF5
  • Formula Anonymous: ABCDE5
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -228.39568651
  • Final energy per atom: -6.344324625277777
  • 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.