Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1236687

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-1236687
  • 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: 11
  • Number of elements: 5
  • Element list: ['K', 'Li', 'S', 'O', 'F']
  • Chemical System: F-K-Li-O-S
  • Density: 1.9427709069738601
  • Atomic Density: 0.05121985628345223
  • Unit Cell Volume: 214.76046201937132
  • Molar Volume: 11.75743392693898
  • Full Formula: K2 Li1 S2 O4 F2
  • Reduced Formula: K2LiS2(O2F)2
  • Formula Anonymous: AB2C2D2E4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -59.33755874
  • Final energy per atom: -5.3943235218181815
  • 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.