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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233171

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-1233171
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'O', 'F']
  • Chemical System: Ca-F-Fe-O
  • Density: 4.143148586780923
  • Atomic Density: 0.08019548826226303
  • Unit Cell Volume: 236.92105892371856
  • Molar Volume: 7.509326136036249
  • Full Formula: Ca1 Fe6 O4 F8
  • Reduced Formula: CaFe6(OF2)4
  • Formula Anonymous: AB4C6D8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -130.07949459
  • Final energy per atom: -6.8462891889473685
  • 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.