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  1. Third-Parties
  2. MatprojStructure
  3. mp-554726

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-554726
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Cu', 'S', 'O']
  • Chemical System: Cu-K-Na-O-S
  • Density: 3.110197290008102
  • Atomic Density: 0.07062696925002827
  • Unit Cell Volume: 1189.347368179279
  • Molar Volume: 8.526687218703767
  • Full Formula: K4 Na4 Cu12 S12 O52
  • Reduced Formula: KNaCu3S3O13
  • Formula Anonymous: ABC3D3E13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -511.94068389
  • Final energy per atom: -6.094531951071429
  • 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.