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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223315

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-1223315
  • 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: 26
  • Number of elements: 4
  • Element list: ['K', 'Y', 'Nb', 'Cl']
  • Chemical System: Cl-K-Nb-Y
  • Density: 3.317340135971778
  • Atomic Density: 0.03924268068761774
  • Unit Cell Volume: 662.5439328920205
  • Molar Volume: 15.345895475229776
  • Full Formula: K1 Y1 Nb6 Cl18
  • Reduced Formula: KY(NbCl3)6
  • Formula Anonymous: ABC6D18
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -151.03881094
  • Final energy per atom: -5.8091850361538455
  • 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.