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  1. Third-Parties
  2. MatprojStructure
  3. mp-40573

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-40573
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Fe', 'Cu', 'H', 'O', 'F']
  • Chemical System: Cu-F-Fe-H-O
  • Density: 2.2852868487301468
  • Atomic Density: 0.11200043405430309
  • Unit Cell Volume: 374.99854669881387
  • Molar Volume: 5.376890554799263
  • Full Formula: Fe1 Cu2 H21 O10 F8
  • Reduced Formula: FeCu2H21(O5F4)2
  • Formula Anonymous: AB2C8D10E21
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -215.94012465
  • Final energy per atom: -5.141431539285715
  • 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.