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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105542

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-1105542
  • 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: 18
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'H', 'N', 'F']
  • Chemical System: F-Fe-H-N-Na
  • Density: 2.388089559083948
  • Atomic Density: 0.11309000529075251
  • Unit Cell Volume: 159.16525915550451
  • Molar Volume: 5.325086637424038
  • Full Formula: Na1 Fe1 H8 N2 F6
  • Reduced Formula: NaFeH8(NF3)2
  • Formula Anonymous: ABC2D6E8
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -94.17341365
  • Final energy per atom: -5.231856313888889
  • 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.