Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226324

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-1226324
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Cr', 'Cu', 'Ni', 'Se']
  • Chemical System: Cr-Cu-Ni-Se
  • Density: 5.870840362877603
  • Atomic Density: 0.05084683316704111
  • Unit Cell Volume: 275.33671475679614
  • Molar Volume: 11.843688947581397
  • Full Formula: Cr3 Cu2 Ni1 Se8
  • Reduced Formula: Cr3Cu2NiSe8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -77.91892431
  • Final energy per atom: -5.565637450714285
  • 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.