Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-686369

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-686369
  • 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: 61
  • Number of elements: 3
  • Element list: ['Ta', 'Cu', 'S']
  • Chemical System: Cu-S-Ta
  • Density: 7.765692878627078
  • Atomic Density: 0.05356406616376934
  • Unit Cell Volume: 1138.8231769689717
  • Molar Volume: 11.242874545012356
  • Full Formula: Ta22 Cu3 S36
  • Reduced Formula: Ta22(CuS12)3
  • Formula Anonymous: A3B22C36
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -500.1848749800001
  • Final energy per atom: -8.19975204885246
  • 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.