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  1. Third-Parties
  2. MatprojStructure
  3. mp-23404

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-23404
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Tl', 'Br', 'O']
  • Chemical System: Br-O-Tl
  • Density: 4.974698536701701
  • Atomic Density: 0.0516100494226479
  • Unit Cell Volume: 465.02571240453307
  • Molar Volume: 11.668542904664067
  • Full Formula: Tl4 Br4 O16
  • Reduced Formula: TlBrO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -106.94539858
  • Final energy per atom: -4.456058274166667
  • 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.