Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226487

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-1226487
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Co', 'Ni', 'S']
  • Chemical System: Co-Ni-S
  • Density: 5.335708237933371
  • Atomic Density: 0.06954353690653493
  • Unit Cell Volume: 244.45118491525164
  • Molar Volume: 8.659526144167259
  • Full Formula: Co3 Ni6 S8
  • Reduced Formula: Co3(Ni3S4)2
  • Formula Anonymous: A3B6C8
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -100.05488141
  • Final energy per atom: -5.885581259411764
  • 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.