Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247559

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-1247559
  • 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: 14
  • Number of elements: 4
  • Element list: ['Mg', 'Ti', 'Mo', 'S']
  • Chemical System: Mg-Mo-S-Ti
  • Density: 3.258899918284277
  • Atomic Density: 0.05044471920190283
  • Unit Cell Volume: 277.531528007235
  • Molar Volume: 11.938099478553223
  • Full Formula: Mg2 Ti3 Mo1 S8
  • Reduced Formula: Mg2Ti3MoS8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -90.85238313
  • Final energy per atom: -6.4894559378571435
  • 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.