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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196465

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-1196465
  • 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: 68
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'S', 'O', 'F']
  • Chemical System: F-K-O-S-Zr
  • Density: 2.616617491394545
  • Atomic Density: 0.06207512339259183
  • Unit Cell Volume: 1095.4468760365808
  • Molar Volume: 9.701375415580236
  • Full Formula: K8 Zr4 S8 O40 F8
  • Reduced Formula: K2ZrS2(O5F)2
  • Formula Anonymous: AB2C2D2E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -431.6757938100001
  • Final energy per atom: -6.348173438382354
  • 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.