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  1. Third-Parties
  2. MatprojStructure
  3. mp-558174

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-558174
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 4
  • Element list: ['Tl', 'Sb', 'As', 'S']
  • Chemical System: As-S-Sb-Tl
  • Density: 4.4223089823222175
  • Atomic Density: 0.03820026818835775
  • Unit Cell Volume: 2931.9165888509156
  • Molar Volume: 15.76465570949934
  • Full Formula: Tl8 Sb24 As16 S64
  • Reduced Formula: TlSb3(AsS4)2
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -514.6483579
  • Final energy per atom: -4.595074624107142
  • 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.