Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218138

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-1218138
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ta', 'Ni', 'C', 'S']
  • Chemical System: C-Ni-S-Ta
  • Density: 9.358399147982388
  • Atomic Density: 0.06535696324510229
  • Unit Cell Volume: 321.31235842836827
  • Molar Volume: 9.214229763729552
  • Full Formula: Ta8 Ni1 C4 S8
  • Reduced Formula: Ta8Ni(CS2)4
  • Formula Anonymous: AB4C8D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -192.69692063
  • Final energy per atom: -9.176043839523809
  • 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.