Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-707342

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-707342
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['Zn', 'H', 'Ru', 'Br', 'N']
  • Chemical System: Br-H-N-Ru-Zn
  • Density: 3.0724578361950736
  • Atomic Density: 0.06771298089452826
  • Unit Cell Volume: 1004.2387604515419
  • Molar Volume: 8.893628194245744
  • Full Formula: Zn2 H36 Ru4 Br14 N12
  • Reduced Formula: ZnH18Ru2Br7N6
  • Formula Anonymous: AB2C6D7E18
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -328.62723454
  • Final energy per atom: -4.832753449117647
  • 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.