Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197797

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-1197797
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['K', 'Ta', 'Cu', 'S']
  • Chemical System: Cu-K-S-Ta
  • Density: 3.718719749910351
  • Atomic Density: 0.03868030214660859
  • Unit Cell Volume: 827.2944683501055
  • Molar Volume: 15.569011682417814
  • Full Formula: K6 Ta4 Cu6 S16
  • Reduced Formula: K3Ta2Cu3S8
  • Formula Anonymous: A2B3C3D8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -184.19698751
  • Final energy per atom: -5.7561558596875
  • 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.