Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203543

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-1203543
  • 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: 48
  • Number of elements: 5
  • Element list: ['Cr', 'Pd', 'Br', 'N', 'Cl']
  • Chemical System: Br-Cl-Cr-N-Pd
  • Density: 2.96482929923399
  • Atomic Density: 0.03671784112903224
  • Unit Cell Volume: 1307.2664003126026
  • Molar Volume: 16.401129736460422
  • Full Formula: Cr4 Pd4 Br16 N20 Cl4
  • Reduced Formula: CrPdBr4N5Cl
  • Formula Anonymous: ABCD4E5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -250.9341947
  • Final energy per atom: -5.2277957229166665
  • 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.