Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247231

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-1247231
  • 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: 14
  • Number of elements: 4
  • Element list: ['Lu', 'Mg', 'Ti', 'S']
  • Chemical System: Lu-Mg-S-Ti
  • Density: 4.5703151235688155
  • Atomic Density: 0.04389156075270638
  • Unit Cell Volume: 318.9679236716765
  • Molar Volume: 13.720498101969799
  • Full Formula: Lu3 Mg2 Ti1 S8
  • Reduced Formula: Lu3Mg2TiS8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -86.01880591
  • Final energy per atom: -6.144200422142857
  • 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.