Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1027612

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-1027612
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Te', 'Mo', 'W', 'S']
  • Chemical System: Mo-S-Te-W
  • Density: 4.313516955352351
  • Atomic Density: 0.03391017410030627
  • Unit Cell Volume: 353.87609525400865
  • Molar Volume: 17.759097143490067
  • Full Formula: Te2 Mo3 W1 S6
  • Reduced Formula: Te2Mo3WS6
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -86.93739086
  • Final energy per atom: -7.244782571666666
  • 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.