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  1. Third-Parties
  2. MatprojStructure
  3. mp-684055

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-684055
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 156
  • Number of elements: 3
  • Element list: ['Tl', 'Bi', 'I']
  • Chemical System: Bi-I-Tl
  • Density: 5.901621459618807
  • Atomic Density: 0.02260343971127665
  • Unit Cell Volume: 6901.60444572394
  • Molar Volume: 26.642585539738043
  • Full Formula: Tl42 Bi18 I96
  • Reduced Formula: Tl7Bi3I16
  • Formula Anonymous: A3B7C16
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -442.30816056
  • Final energy per atom: -2.8353087215384614
  • 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.