Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-561066

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-561066
  • 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: 64
  • Number of elements: 2
  • Element list: ['Tl', 'S']
  • Chemical System: S-Tl
  • Density: 6.50127913126112
  • Atomic Density: 0.03311643015579722
  • Unit Cell Volume: 1932.5754526955386
  • Molar Volume: 18.184752196020707
  • Full Formula: Tl32 S32
  • Reduced Formula: TlS
  • Formula Anonymous: AB
  • Spacegroup Number: 92
  • Spacegroup Symbol: P4_12_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -238.62766235
  • Final energy per atom: -3.72855722421875
  • 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.