Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-42227

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-42227
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 5
  • Element list: ['Cs', 'Zr', 'Tl', 'O', 'F']
  • Chemical System: Cs-F-O-Tl-Zr
  • Density: 4.9505176391924826
  • Atomic Density: 0.044337131995895715
  • Unit Cell Volume: 225.54458418568208
  • Molar Volume: 13.582612336218476
  • Full Formula: Cs2 Zr1 Tl1 O1 F5
  • Reduced Formula: Cs2ZrTlOF5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -58.9150575
  • Final energy per atom: -5.89150575
  • 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.