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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203989

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-1203989
  • 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: 132
  • Number of elements: 6
  • Element list: ['Ti', 'As', 'H', 'C', 'N', 'Cl']
  • Chemical System: As-C-Cl-H-N-Ti
  • Density: 1.5090026042841314
  • Atomic Density: 0.075570573928113
  • Unit Cell Volume: 1746.7116251567156
  • Molar Volume: 7.968896419562197
  • Full Formula: Ti4 As4 H72 C24 N12 Cl16
  • Reduced Formula: TiAsH18C6N3Cl4
  • Formula Anonymous: ABC3D4E6F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -704.5068373199999
  • Final energy per atom: -5.33717301
  • 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.