Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557125

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-557125
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['K', 'Re', 'Cl', 'F']
  • Chemical System: Cl-F-K-Re
  • Density: 3.4708212865932873
  • Atomic Density: 0.05076098771324164
  • Unit Cell Volume: 433.40370215572113
  • Molar Volume: 11.863718637667583
  • Full Formula: K6 Re2 Cl2 F12
  • Reduced Formula: K3ReClF6
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -116.91619884
  • Final energy per atom: -5.314372674545455
  • 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.