Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1111692

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-1111692
  • Created at: Sept. 4, 2022, 2:40 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', 'Ti', 'F']
  • Chemical System: F-K-Ti
  • Density: 2.540452112642665
  • Atomic Density: 0.054805062216586806
  • Unit Cell Volume: 182.46489640830094
  • Molar Volume: 10.988292899296066
  • Full Formula: K3 Ti1 F6
  • Reduced Formula: K3TiF6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -55.44146403
  • Final energy per atom: -5.544146403
  • 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.