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  1. Third-Parties
  2. MatprojStructure
  3. mp-21960

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-21960
  • 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: 72
  • Number of elements: 3
  • Element list: ['K', 'Fe', 'Se']
  • Chemical System: Fe-K-Se
  • Density: 2.898798706189177
  • Atomic Density: 0.030918741315189145
  • Unit Cell Volume: 2328.6847050474616
  • Molar Volume: 19.4773153881318
  • Full Formula: K36 Fe8 Se28
  • Reduced Formula: K9Fe2Se7
  • Formula Anonymous: A2B7C9
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -282.20547246
  • Final energy per atom: -3.9195204508333337
  • 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.