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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199374

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-1199374
  • 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: 72
  • Number of elements: 4
  • Element list: ['Ta', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ta
  • Density: 3.1198911192857017
  • Atomic Density: 0.10341256673752382
  • Unit Cell Volume: 696.2403339503844
  • Molar Volume: 5.823412908109197
  • Full Formula: Ta4 H36 N12 F20
  • Reduced Formula: TaH9N3F5
  • Formula Anonymous: AB3C5D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -420.69233202
  • Final energy per atom: -5.8429490558333335
  • 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.