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  1. Third-Parties
  2. MatprojStructure
  3. mp-36539

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-36539
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['K', 'Bi', 'Se']
  • Chemical System: Bi-K-Se
  • Density: 5.494115875825066
  • Atomic Density: 0.032597482866229044
  • Unit Cell Volume: 245.4177223692321
  • Molar Volume: 18.474250863826455
  • Full Formula: K2 Bi2 Se4
  • Reduced Formula: KBiSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -31.27476975
  • Final energy per atom: -3.90934621875
  • 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.