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  1. Third-Parties
  2. MatprojStructure
  3. mp-561357

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-561357
  • 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: 52
  • Number of elements: 4
  • Element list: ['Ti', 'Nb', 'Cl', 'O']
  • Chemical System: Cl-Nb-O-Ti
  • Density: 3.337021025309053
  • Atomic Density: 0.043056543364974734
  • Unit Cell Volume: 1207.7142272944398
  • Molar Volume: 13.986586681964903
  • Full Formula: Ti4 Nb12 Cl28 O8
  • Reduced Formula: TiNb3Cl7O2
  • Formula Anonymous: AB2C3D7
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -353.88342996
  • Final energy per atom: -6.805450576153846
  • 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.