Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217957

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-1217957
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ta', 'Mo', 'W', 'Se']
  • Chemical System: Mo-Se-Ta-W
  • Density: 7.728499044797094
  • Atomic Density: 0.04562630165074793
  • Unit Cell Volume: 657.5154880980415
  • Molar Volume: 13.198836070688367
  • Full Formula: Ta2 Mo4 W4 Se20
  • Reduced Formula: TaMo2(WSe5)2
  • Formula Anonymous: AB2C2D10
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -217.55130344
  • Final energy per atom: -7.2517101146666665
  • 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.