Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1029121

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-1029121
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 5
  • Element list: ['Te', 'Mo', 'W', 'Se', 'S']
  • Chemical System: Mo-S-Se-Te-W
  • Density: 5.541393694077756
  • Atomic Density: 0.030994546027208712
  • Unit Cell Volume: 387.1648898959753
  • Molar Volume: 19.429678869028876
  • Full Formula: Te4 Mo2 W2 Se2 S2
  • Reduced Formula: Te2MoWSeS
  • Formula Anonymous: ABCDE2
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -84.14843801
  • Final energy per atom: -7.012369834166667
  • 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.