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  1. Third-Parties
  2. MatprojStructure
  3. mp-1210630

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-1210630
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Nb', 'Tl', 'Cl']
  • Chemical System: Cl-Nb-Tl
  • Density: 3.6324302191353697
  • Atomic Density: 0.037201914491351705
  • Unit Cell Volume: 2365.4696593761937
  • Molar Volume: 16.187717332128063
  • Full Formula: Nb24 Tl4 Cl60
  • Reduced Formula: Nb6TlCl15
  • Formula Anonymous: AB6C15
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -509.1212096100001
  • Final energy per atom: -5.785468291022728
  • 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.