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  1. Third-Parties
  2. MatprojStructure
  3. mp-1179271

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-1179271
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Ti', 'Si', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-N-Si-Ti
  • Density: 1.3408679627462188
  • Atomic Density: 0.032610009684589734
  • Unit Cell Volume: 1594.6024089828238
  • Molar Volume: 18.46715415986472
  • Full Formula: Ti4 Si8 C16 N8 Cl16
  • Reduced Formula: TiSi2C4(NCl2)2
  • Formula Anonymous: AB2C2D4E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -314.48633099
  • Final energy per atom: -6.0478140575
  • 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.