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  1. Third-Parties
  2. MatprojStructure
  3. mp-556728

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-556728
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ta', 'P', 'S', 'Cl']
  • Chemical System: Cl-P-S-Ta
  • Density: 2.4960956836788095
  • Atomic Density: 0.03103889616350298
  • Unit Cell Volume: 2577.411244864688
  • Molar Volume: 19.40191664122747
  • Full Formula: Ta8 P16 S16 Cl40
  • Reduced Formula: TaP2S2Cl5
  • Formula Anonymous: AB2C2D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -424.90079753
  • Final energy per atom: -5.3112599691249995
  • 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.