Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1246965

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-1246965
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Y', 'Mg', 'Mo', 'S']
  • Chemical System: Mg-Mo-S-Y
  • Density: 3.3360244583687413
  • Atomic Density: 0.04211820424573474
  • Unit Cell Volume: 332.39783724677113
  • Molar Volume: 14.298189744425907
  • Full Formula: Y3 Mg2 Mo1 S8
  • Reduced Formula: Y3Mg2MoS8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -92.19919318
  • Final energy per atom: -6.585656655714286
  • 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.