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  1. Third-Parties
  2. MatprojStructure
  3. mp-685813

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-685813
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 3
  • Element list: ['Ti', 'P', 'Cl']
  • Chemical System: Cl-P-Ti
  • Density: 2.049635389771156
  • Atomic Density: 0.03500299962789839
  • Unit Cell Volume: 3314.001692230533
  • Molar Volume: 17.2046419564573
  • Full Formula: Ti4 P16 Cl96
  • Reduced Formula: Ti(PCl6)4
  • Formula Anonymous: AB4C24
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -440.91494023
  • Final energy per atom: -3.800990864051724
  • 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.