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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197192

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-1197192
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['K', 'Tl', 'F']
  • Chemical System: F-K-Tl
  • Density: 3.666651936873636
  • Atomic Density: 0.05068323288915555
  • Unit Cell Volume: 1578.4312767687954
  • Molar Volume: 11.881919160860255
  • Full Formula: K24 Tl8 F48
  • Reduced Formula: K3TlF6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 203
  • Spacegroup Symbol: Fd-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -354.0645062
  • Final energy per atom: -4.4258063275
  • 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.