Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199661

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-1199661
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 4
  • Element list: ['K', 'Fe', 'C', 'O']
  • Chemical System: C-Fe-K-O
  • Density: 2.1346880784015223
  • Atomic Density: 0.06468907396368763
  • Unit Cell Volume: 2720.7067471516953
  • Molar Volume: 9.309363067062067
  • Full Formula: K24 Fe8 C48 O96
  • Reduced Formula: K3Fe(CO2)6
  • Formula Anonymous: AB3C6D12
  • Spacegroup Number: 213
  • Spacegroup Symbol: P4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -1326.0410149
  • Final energy per atom: -7.534323948295454
  • 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.