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  1. Third-Parties
  2. MatprojStructure
  3. mp-777563

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-777563
  • 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: 60
  • Number of elements: 4
  • Element list: ['Ta', 'H', 'N', 'Cl']
  • Chemical System: Cl-H-N-Ta
  • Density: 2.797201244875486
  • Atomic Density: 0.07125431757192648
  • Unit Cell Volume: 842.0542367756734
  • Molar Volume: 8.45161523569579
  • Full Formula: Ta4 H30 N12 Cl14
  • Reduced Formula: Ta2H15N6Cl7
  • Formula Anonymous: A2B6C7D15
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -327.60701457
  • Final energy per atom: -5.4601169095
  • 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.