Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-936907

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-936907
  • 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: 70
  • Number of elements: 3
  • Element list: ['Fe', 'Ni', 'S']
  • Chemical System: Fe-Ni-S
  • Density: 4.833861948589119
  • Atomic Density: 0.06771565332322528
  • Unit Cell Volume: 1033.734396179727
  • Molar Volume: 8.893277203211317
  • Full Formula: Fe12 Ni18 S40
  • Reduced Formula: Fe6Ni9S20
  • Formula Anonymous: A6B9C20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -355.53726901
  • Final energy per atom: -5.0791038429999995
  • 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.