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  1. Third-Parties
  2. MatprojStructure
  3. mp-568282

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-568282
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['Tl', 'H', 'C', 'Br', 'N']
  • Chemical System: Br-C-H-N-Tl
  • Density: 2.510314820643052
  • Atomic Density: 0.06008433138805002
  • Unit Cell Volume: 1730.9005126199045
  • Molar Volume: 10.022813969762714
  • Full Formula: Tl4 H48 C16 Br16 N20
  • Reduced Formula: TlH12C4Br4N5
  • Formula Anonymous: AB4C4D5E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -558.86764625
  • Final energy per atom: -5.373727367788462
  • 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.