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  1. Third-Parties
  2. MatprojStructure
  3. mp-571507

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-571507
  • 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: 136
  • Number of elements: 5
  • Element list: ['Ta', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Ta
  • Density: 1.8501084844071425
  • Atomic Density: 0.08289111515629351
  • Unit Cell Volume: 1640.7066033985454
  • Molar Volume: 7.265122140829069
  • Full Formula: Ta4 H80 C24 N12 Cl16
  • Reduced Formula: TaH20C6N3Cl4
  • Formula Anonymous: AB3C4D6E20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -734.58789338
  • Final energy per atom: -5.401381568970588
  • 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.