Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-778458

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-778458
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Li', 'Cu', 'S', 'O']
  • Chemical System: Cu-Li-O-S
  • Density: 2.9482702336391835
  • Atomic Density: 0.08142528941171194
  • Unit Cell Volume: 491.24787015183193
  • Molar Volume: 7.395909555261336
  • Full Formula: Li6 Cu4 S6 O24
  • Reduced Formula: Li3Cu2(SO4)3
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -245.29664379
  • Final energy per atom: -6.13241609475
  • 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.