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  1. Third-Parties
  2. MatprojStructure
  3. mp-570405

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-570405
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ti', 'Hg', 'P', 'Cl']
  • Chemical System: Cl-Hg-P-Ti
  • Density: 6.167934029426698
  • Atomic Density: 0.04118300612871524
  • Unit Cell Volume: 1748.293938887509
  • Molar Volume: 14.62287804143808
  • Full Formula: Ti4 Hg24 P16 Cl28
  • Reduced Formula: TiHg6P4Cl7
  • Formula Anonymous: AB4C6D7
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -237.38659841
  • Final energy per atom: -3.297036089027778
  • 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.