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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198399

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-1198399
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['K', 'Tl', 'Cl', 'O']
  • Chemical System: Cl-K-O-Tl
  • Density: 2.763081910439981
  • Atomic Density: 0.03525384553570479
  • Unit Cell Volume: 2382.7187849599422
  • Molar Volume: 17.08222370776779
  • Full Formula: K21 Tl7 Cl42 O14
  • Reduced Formula: K3Tl(Cl3O)2
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -260.59560709
  • Final energy per atom: -3.1023286558333334
  • 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.