Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-571248

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-571248
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Cs', 'Na', 'Au', 'C', 'N']
  • Chemical System: Au-C-Cs-N-Na
  • Density: 4.038412213361011
  • Atomic Density: 0.042262593385715655
  • Unit Cell Volume: 851.8171062395724
  • Molar Volume: 14.249340320973833
  • Full Formula: Cs4 Na2 Au6 C12 N12
  • Reduced Formula: Cs2NaAu3(CN)6
  • Formula Anonymous: AB2C3D6E6
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -243.74461879
  • Final energy per atom: -6.7706838552777775
  • 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.