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  1. Third-Parties
  2. MatprojStructure
  3. mp-568405

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-568405
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['K', 'Nb', 'Cl']
  • Chemical System: Cl-K-Nb
  • Density: 2.4082170251897983
  • Atomic Density: 0.03400637380530867
  • Unit Cell Volume: 529.3125372041301
  • Molar Volume: 17.708858917088932
  • Full Formula: K4 Nb2 Cl12
  • Reduced Formula: K2NbCl6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -82.74710388
  • Final energy per atom: -4.597061326666666
  • 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.