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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181422

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-1181422
  • 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: 64
  • Number of elements: 4
  • Element list: ['Fe', 'H', 'N', 'F']
  • Chemical System: F-Fe-H-N
  • Density: 1.9701149701526448
  • Atomic Density: 0.10155955128133391
  • Unit Cell Volume: 630.1721422804558
  • Molar Volume: 5.929664599755706
  • Full Formula: Fe4 H32 N8 F20
  • Reduced Formula: FeH8N2F5
  • Formula Anonymous: AB2C5D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -278.36132883
  • Final energy per atom: -4.34939576296875
  • 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.