Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-768347

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-768347
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Li', 'Nb', 'S']
  • Chemical System: Li-Nb-S
  • Density: 1.9985695152232086
  • Atomic Density: 0.05297009684347579
  • Unit Cell Volume: 566.3572805737665
  • Molar Volume: 11.368944213553451
  • Full Formula: Li16 Nb2 S12
  • Reduced Formula: Li8NbS6
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -142.39272631
  • Final energy per atom: -4.746424210333333
  • 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.