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  1. Third-Parties
  2. MatprojStructure
  3. mp-698446

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-698446
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 41
  • Number of elements: 5
  • Element list: ['H', 'Pt', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-Pt
  • Density: 1.952399852049803
  • Atomic Density: 0.10540023219417562
  • Unit Cell Volume: 388.9934504552794
  • Molar Volume: 5.713593447218973
  • Full Formula: H24 Pt1 C8 N2 F6
  • Reduced Formula: H24PtC8(NF3)2
  • Formula Anonymous: AB2C6D8E24
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -212.64348177
  • Final energy per atom: -5.186426384634146
  • 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.