Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218009

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-1218009
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['Ta', 'Ti', 'C', 'S']
  • Chemical System: C-S-Ta-Ti
  • Density: 9.166971896848727
  • Atomic Density: 0.0648525727001108
  • Unit Cell Volume: 246.71341989756814
  • Molar Volume: 9.285893387525876
  • Full Formula: Ta6 Ti1 C3 S6
  • Reduced Formula: Ta6Ti(CS2)3
  • Formula Anonymous: AB3C6D6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -149.91601821
  • Final energy per atom: -9.369751138125
  • 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.