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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199188

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-1199188
  • 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: 292
  • Number of elements: 6
  • Element list: ['Ti', 'Si', 'H', 'C', 'Cl', 'O']
  • Chemical System: C-Cl-H-O-Si-Ti
  • Density: 1.2075493610957486
  • Atomic Density: 0.07101474463716619
  • Unit Cell Volume: 4111.822150342272
  • Molar Volume: 8.480127318303783
  • Full Formula: Ti8 Si28 H168 C56 Cl24 O8
  • Reduced Formula: Ti2Si7H42C14(Cl3O)2
  • Formula Anonymous: A2B2C6D7E14F42
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1534.08816598
  • Final energy per atom: -5.2537265958219175
  • 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.