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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223811

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-1223811
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['K', 'Ta', 'Se']
  • Chemical System: K-Se-Ta
  • Density: 6.671634505941453
  • Atomic Density: 0.040368345478925614
  • Unit Cell Volume: 544.9814635451222
  • Molar Volume: 14.917977659361519
  • Full Formula: K4 Ta6 Se12
  • Reduced Formula: K2(TaSe2)3
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -142.48398956999998
  • Final energy per atom: -6.476544980454545
  • 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.