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  1. Third-Parties
  2. MatprojStructure
  3. mp-560192

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-560192
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ta', 'P', 'S', 'Cl']
  • Chemical System: Cl-P-S-Ta
  • Density: 2.3551913506611326
  • Atomic Density: 0.03311620532778163
  • Unit Cell Volume: 905.9008936278275
  • Molar Volume: 18.18487565345521
  • Full Formula: Ta2 P8 S10 Cl10
  • Reduced Formula: TaP4(SCl)5
  • Formula Anonymous: AB4C5D5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -157.25350361
  • Final energy per atom: -5.241783453666667
  • 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.