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  1. Third-Parties
  2. MatprojStructure
  3. mp-571250

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-571250
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ta', 'P', 'Se', 'Cl']
  • Chemical System: Cl-P-Se-Ta
  • Density: 2.8708023583205353
  • Atomic Density: 0.029906524736515224
  • Unit Cell Volume: 2675.0015491543127
  • Molar Volume: 20.136544827781666
  • Full Formula: Ta8 P16 Se16 Cl40
  • Reduced Formula: TaP2Se2Cl5
  • Formula Anonymous: AB2C2D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -411.08327963
  • Final energy per atom: -5.138540995375
  • 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.