Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218006

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-1218006
  • 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: 8
  • Number of elements: 5
  • Element list: ['Ta', 'Cu', 'Te', 'Se', 'S']
  • Chemical System: Cu-S-Se-Ta-Te
  • Density: 5.977505436569833
  • Atomic Density: 0.041786303153294825
  • Unit Cell Volume: 191.45029342872618
  • Molar Volume: 14.41175769463865
  • Full Formula: Ta1 Cu3 Te1 Se2 S1
  • Reduced Formula: TaCu3TeSe2S
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -44.13246409
  • Final energy per atom: -5.51655801125
  • 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.