Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235514

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-1235514
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 6
  • Element list: ['K', 'Ba', 'Li', 'Co', 'N', 'O']
  • Chemical System: Ba-Co-K-Li-N-O
  • Density: 2.7272705414582497
  • Atomic Density: 0.06776664773778636
  • Unit Cell Volume: 339.3999964259013
  • Molar Volume: 8.886585010522934
  • Full Formula: K2 Ba1 Li1 Co1 N6 O12
  • Reduced Formula: K2BaLiCo(NO2)6
  • Formula Anonymous: ABCD2E6F12
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -150.23255609
  • Final energy per atom: -6.531850264782609
  • 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.