Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1179981

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-1179981
  • 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: 52
  • Number of elements: 5
  • Element list: ['Pd', 'Rh', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-Pd-Rh
  • Density: 2.298997186913362
  • Atomic Density: 0.03808180058919433
  • Unit Cell Volume: 1365.4816525339124
  • Molar Volume: 15.81369753222429
  • Full Formula: Pd4 Rh4 N20 Cl20 O4
  • Reduced Formula: PdRhN5Cl5O
  • Formula Anonymous: ABCD5E5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -239.03579126
  • Final energy per atom: -4.596842139615385
  • 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.