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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198272

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-1198272
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 152
  • Number of elements: 5
  • Element list: ['Ta', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Ta
  • Density: 1.5254023357456705
  • Atomic Density: 0.08889017439131096
  • Unit Cell Volume: 1709.975270504791
  • Molar Volume: 6.774810378354558
  • Full Formula: Ta4 H96 C32 N16 Cl4
  • Reduced Formula: TaH24C8N4Cl
  • Formula Anonymous: ABC4D8E24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -848.8841085399999
  • Final energy per atom: -5.584763871973684
  • 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.