Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-24429

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-24429
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 248
  • Number of elements: 5
  • Element list: ['H', 'N', 'Cr', 'Cu', 'Br']
  • Chemical System: Br-Cr-Cu-H-N
  • Density: 2.5527376122849383
  • Atomic Density: 0.07720777523801671
  • Unit Cell Volume: 3212.1117236633713
  • Molar Volume: 7.799914893849615
  • Full Formula: Cr8 Cu8 H144 Br40 N48
  • Reduced Formula: CrCuH18Br5N6
  • Formula Anonymous: ABC5D6E18
  • Spacegroup Number: 228
  • Spacegroup Symbol: Fd-3c1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -1227.3018318400002
  • Final energy per atom: -4.948797709032259
  • 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.