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  1. Third-Parties
  2. MatprojStructure
  3. mp-743864

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-743864
  • 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: 14
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'F']
  • Chemical System: F-Fe-Zr
  • Density: 4.870126511657351
  • Atomic Density: 0.05846787090012854
  • Unit Cell Volume: 239.44774770256294
  • Molar Volume: 10.299914580927148
  • Full Formula: Zr4 Fe4 F6
  • Reduced Formula: Zr2Fe2F3
  • Formula Anonymous: A2B2C3
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -96.61339232
  • Final energy per atom: -6.900956594285715
  • 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.