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  1. Third-Parties
  2. MatprojStructure
  3. mp-567820

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-567820
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'Tl', 'As']
  • Chemical System: As-K-Nb-Tl
  • Density: 3.492829195198269
  • Atomic Density: 0.03035378373829936
  • Unit Cell Volume: 1581.3514523869803
  • Molar Volume: 19.839835494385067
  • Full Formula: K24 Nb4 Tl4 As16
  • Reduced Formula: K6NbTlAs4
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -173.59013234
  • Final energy per atom: -3.6164610904166667
  • 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.