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  1. Third-Parties
  2. MatprojStructure
  3. mp-18594

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-18594
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['K', 'As', 'Se']
  • Chemical System: As-K-Se
  • Density: 2.9329165117525555
  • Atomic Density: 0.028813344443602062
  • Unit Cell Volume: 971.7719529159808
  • Molar Volume: 20.900526739571887
  • Full Formula: K12 As4 Se12
  • Reduced Formula: K3AsSe3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -105.31526419
  • Final energy per atom: -3.7612594353571427
  • 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.