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  1. Third-Parties
  2. MatprojStructure
  3. mp-647727

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-647727
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Re', 'N', 'Cl', 'F']
  • Chemical System: Cl-F-N-Re
  • Density: 3.88195694075749
  • Atomic Density: 0.05393079531264608
  • Unit Cell Volume: 1038.3677762465468
  • Molar Volume: 11.166423052151588
  • Full Formula: Re8 N8 Cl4 F36
  • Reduced Formula: Re2N2ClF9
  • Formula Anonymous: AB2C2D9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -352.13969242
  • Final energy per atom: -6.288208793214286
  • 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.