Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-21676

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-21676
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 3
  • Element list: ['K', 'Fe', 'F']
  • Chemical System: F-Fe-K
  • Density: 3.3543791882441503
  • Atomic Density: 0.06817538755828946
  • Unit Cell Volume: 674.7303044030418
  • Molar Volume: 8.833306235114708
  • Full Formula: K6 Fe10 F30
  • Reduced Formula: K3Fe5F15
  • Formula Anonymous: A3B5C15
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -274.33010591
  • Final energy per atom: -5.963697954565217
  • 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.