Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211405

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-1211405
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['K', 'Tl', 'Cl']
  • Chemical System: Cl-K-Tl
  • Density: 3.865281814575313
  • Atomic Density: 0.029616016881689838
  • Unit Cell Volume: 540.2482063647132
  • Molar Volume: 20.334067150411443
  • Full Formula: K4 Tl4 Cl8
  • Reduced Formula: KTlCl2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -57.35199261
  • Final energy per atom: -3.584499538125
  • 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.