Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680728

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-680728
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 57
  • Number of elements: 4
  • Element list: ['K', 'Fe', 'S', 'Cl']
  • Chemical System: Cl-Fe-K-S
  • Density: 4.1341387003897285
  • Atomic Density: 0.05806405005209882
  • Unit Cell Volume: 981.6745464509609
  • Molar Volume: 10.371547893397976
  • Full Formula: K6 Fe24 S26 Cl1
  • Reduced Formula: K6Fe24S26Cl
  • Formula Anonymous: AB6C24D26
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -364.14513357
  • Final energy per atom: -6.3885111152631575
  • 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.