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  1. Third-Parties
  2. MatprojStructure
  3. mp-647900

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-647900
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Tl', 'As', 'Pb', 'S']
  • Chemical System: As-Pb-S-Tl
  • Density: 4.818699437872676
  • Atomic Density: 0.03851732523885831
  • Unit Cell Volume: 1142.3430813832958
  • Molar Volume: 15.634888255232598
  • Full Formula: Tl4 As12 Pb4 S24
  • Reduced Formula: TlAs3PbS6
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -202.54072967
  • Final energy per atom: -4.603198401590909
  • 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.