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  1. Third-Parties
  2. MatprojStructure
  3. mp-14659

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-14659
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['K', 'As', 'Se']
  • Chemical System: As-K-Se
  • Density: 3.291437054315958
  • Atomic Density: 0.02915570278671185
  • Unit Cell Volume: 548.7777165602141
  • Molar Volume: 20.655104094231202
  • Full Formula: K4 As4 Se8
  • Reduced Formula: KAsSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -64.72353007
  • Final energy per atom: -4.045220629375
  • 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.