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  1. Third-Parties
  2. MatprojStructure
  3. mp-560960

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-560960
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 3
  • Element list: ['Re', 'S', 'F']
  • Chemical System: F-Re-S
  • Density: 4.165422458213977
  • Atomic Density: 0.051147179865588185
  • Unit Cell Volume: 2815.404493041916
  • Molar Volume: 11.774140384329764
  • Full Formula: Re24 S24 F96
  • Reduced Formula: ReSF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -880.56694091
  • Final energy per atom: -6.115048200763889
  • 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.