Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556045

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-556045
  • 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: 10
  • Number of elements: 3
  • Element list: ['K', 'Cu', 'F']
  • Chemical System: Cu-F-K
  • Density: 2.7275226425040953
  • Atomic Density: 0.05144567696956622
  • Unit Cell Volume: 194.37979222074796
  • Molar Volume: 11.705824696528971
  • Full Formula: K2 Cu2 F6
  • Reduced Formula: KCuF3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -44.17160947
  • Final energy per atom: -4.417160947
  • 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.