Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-683905

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-683905
  • 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: 34
  • Number of elements: 4
  • Element list: ['K', 'Ta', 'As', 'Se']
  • Chemical System: As-K-Se-Ta
  • Density: 4.692403557791735
  • Atomic Density: 0.03376683190109475
  • Unit Cell Volume: 1006.9052406097265
  • Molar Volume: 17.834485561568943
  • Full Formula: K6 Ta4 As2 Se22
  • Reduced Formula: K3Ta2AsSe11
  • Formula Anonymous: AB2C3D11
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -175.33754697
  • Final energy per atom: -5.156986675588236
  • 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.