Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-752856

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-752856
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'S']
  • Chemical System: Fe-Li-S
  • Density: 2.445660752285567
  • Atomic Density: 0.058266455566699744
  • Unit Cell Volume: 789.4765444817922
  • Molar Volume: 10.335519299103813
  • Full Formula: Li20 Fe8 S18
  • Reduced Formula: Li10Fe4S9
  • Formula Anonymous: A4B9C10
  • Spacegroup Number: 137
  • Spacegroup Symbol: P4_2/nmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -230.73315952000004
  • Final energy per atom: -5.015938250434783
  • 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.