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  1. Third-Parties
  2. MatprojStructure
  3. mp-570679

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-570679
  • 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: 48
  • Number of elements: 2
  • Element list: ['Ta', 'I']
  • Chemical System: I-Ta
  • Density: 4.8198626746902296
  • Atomic Density: 0.021356432458032506
  • Unit Cell Volume: 2247.566399225373
  • Molar Volume: 28.198252549128235
  • Full Formula: Ta8 I40
  • Reduced Formula: TaI5
  • Formula Anonymous: AB5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -192.79351213
  • Final energy per atom: -4.016531502708333
  • 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.