Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-608162

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-608162
  • 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: 22
  • Number of elements: 5
  • Element list: ['K', 'Cu', 'Pb', 'N', 'O']
  • Chemical System: Cu-K-N-O-Pb
  • Density: 3.5597413636024777
  • Atomic Density: 0.07546211380104566
  • Unit Cell Volume: 291.5370229093046
  • Molar Volume: 7.980349948687168
  • Full Formula: K2 Cu1 Pb1 N6 O12
  • Reduced Formula: K2CuPb(NO2)6
  • Formula Anonymous: ABC2D6E12
  • Spacegroup Number: 196
  • Spacegroup Symbol: F23
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -140.45372997
  • Final energy per atom: -6.384260453181819
  • 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.