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  1. Third-Parties
  2. MatprojStructure
  3. mp-40204

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-40204
  • 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: 10
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'Tl', 'O', 'F']
  • Chemical System: F-K-O-Tl-Zr
  • Density: 5.392388181549081
  • Atomic Density: 0.04995339787071975
  • Unit Cell Volume: 200.18658241988206
  • Molar Volume: 12.05551777595871
  • Full Formula: K1 Zr1 Tl2 O1 F5
  • Reduced Formula: KZrTl2OF5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -58.37196243
  • Final energy per atom: -5.837196243
  • 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.