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  1. Third-Parties
  2. MatprojStructure
  3. mp-1400147

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-1400147
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ca', 'Fe', 'F']
  • Chemical System: Ca-F-Fe
  • Density: 3.4966615235910803
  • Atomic Density: 0.07349163370354117
  • Unit Cell Volume: 163.28389226462093
  • Molar Volume: 8.194321525485186
  • Full Formula: Ca2 Fe2 F8
  • Reduced Formula: CaFeF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -76.47261655
  • Final energy per atom: -6.3727180458333335
  • 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.