Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-12776

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-12776
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Tl', 'Fe', 'S']
  • Chemical System: Fe-S-Tl
  • Density: 6.30623888894674
  • Atomic Density: 0.04683346566873404
  • Unit Cell Volume: 85.40901133162124
  • Molar Volume: 12.858627210286453
  • Full Formula: Tl1 Fe1 S2
  • Reduced Formula: TlFeS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -21.07256181
  • Final energy per atom: -5.2681404525
  • 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.