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  1. Third-Parties
  2. MatprojStructure
  3. mp-551826

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-551826
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Nb', 'Tl', 'Br', 'O']
  • Chemical System: Br-Nb-O-Tl
  • Density: 4.928618689756621
  • Atomic Density: 0.03282733148331934
  • Unit Cell Volume: 213.23694871625293
  • Molar Volume: 18.344898862888236
  • Full Formula: Nb1 Tl1 Br4 O1
  • Reduced Formula: NbTlBr4O
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -35.42757167
  • Final energy per atom: -5.061081667142857
  • 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.