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  1. Third-Parties
  2. MatprojStructure
  3. mp-697821

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-697821
  • 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: 48
  • Number of elements: 5
  • Element list: ['Sm', 'Fe', 'As', 'O', 'F']
  • Chemical System: As-F-Fe-O-Sm
  • Density: 6.7612688204957125
  • Atomic Density: 0.054722820312078604
  • Unit Cell Volume: 877.1477735661457
  • Molar Volume: 11.004806999449869
  • Full Formula: Sm12 Fe12 As12 O10 F2
  • Reduced Formula: Sm6Fe6As6O5F
  • Formula Anonymous: AB5C6D6E6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -348.29301868
  • Final energy per atom: -7.256104555833333
  • 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.