Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556665

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-556665
  • 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: 44
  • Number of elements: 4
  • Element list: ['Tl', 'Bi', 'P', 'S']
  • Chemical System: Bi-P-S-Tl
  • Density: 4.0976148056970025
  • Atomic Density: 0.03879017525081997
  • Unit Cell Volume: 1134.3078425269528
  • Molar Volume: 15.52491248379369
  • Full Formula: Tl4 Bi4 P8 S28
  • Reduced Formula: TlBiP2S7
  • Formula Anonymous: ABC2D7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -212.43865486
  • Final energy per atom: -4.828151246818182
  • 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.