Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223559

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-1223559
  • 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: 16
  • Number of elements: 6
  • Element list: ['K', 'Cr', 'Cd', 'C', 'N', 'O']
  • Chemical System: C-Cd-Cr-K-N-O
  • Density: 1.783548086221771
  • Atomic Density: 0.045752990634597465
  • Unit Cell Volume: 349.7039161392246
  • Molar Volume: 13.162288795710289
  • Full Formula: K1 Cr1 Cd1 C6 N6 O1
  • Reduced Formula: KCrCdC6N6O
  • Formula Anonymous: ABCDE6F6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -118.62531308
  • Final energy per atom: -7.4140820675
  • 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.