Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1192471

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-1192471
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Pd', 'C', 'Br', 'N']
  • Chemical System: Br-C-N-Pd
  • Density: 2.7663005099584708
  • Atomic Density: 0.03649719347822049
  • Unit Cell Volume: 602.7860748560951
  • Molar Volume: 16.500284504324096
  • Full Formula: Pd2 C8 Br8 N4
  • Reduced Formula: PdC4(Br2N)2
  • Formula Anonymous: AB2C4D4
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -113.21523165
  • Final energy per atom: -5.146146893181818
  • 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.