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  1. Third-Parties
  2. MatprojStructure
  3. mp-27921

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-27921
  • 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: 128
  • Number of elements: 3
  • Element list: ['Ti', 'P', 'Cl']
  • Chemical System: Cl-P-Ti
  • Density: 1.9151091753782823
  • Atomic Density: 0.031404004309693236
  • Unit Cell Volume: 4075.913336965478
  • Molar Volume: 19.176346750599546
  • Full Formula: Ti16 P8 Cl104
  • Reduced Formula: Ti2PCl13
  • Formula Anonymous: AB2C13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -581.83414161
  • Final energy per atom: -4.545579231328125
  • 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.