Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226198

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-1226198
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Co', 'Cu', 'Ni', 'Se']
  • Chemical System: Co-Cu-Ni-Se
  • Density: 6.414710593452836
  • Atomic Density: 0.05439873192336896
  • Unit Cell Volume: 772.0768208193722
  • Molar Volume: 11.070369744065614
  • Full Formula: Co8 Cu6 Ni4 Se24
  • Reduced Formula: Co4Cu3(NiSe6)2
  • Formula Anonymous: A2B3C4D12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -213.56456551
  • Final energy per atom: -5.084870607380952
  • 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.