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  1. Third-Parties
  2. MatprojStructure
  3. mp-541810

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-541810
  • 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: 21
  • Number of elements: 3
  • Element list: ['K', 'Ni', 'As']
  • Chemical System: As-K-Ni
  • Density: 7.184843805888199
  • Atomic Density: 0.06952201880023233
  • Unit Cell Volume: 302.0625747411383
  • Molar Volume: 8.662206397234073
  • Full Formula: K2 Ni12 As7
  • Reduced Formula: K2Ni12As7
  • Formula Anonymous: A2B7C12
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -109.63235453
  • Final energy per atom: -5.220588310952381
  • 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.