Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1225027

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-1225027
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Fe', 'Ni', 'Mo', 'N']
  • Chemical System: Fe-Mo-N-Ni
  • Density: 9.201538683234055
  • Atomic Density: 0.08012653538588758
  • Unit Cell Volume: 299.52624164287823
  • Molar Volume: 7.515788285363277
  • Full Formula: Fe6 Ni2 Mo12 N4
  • Reduced Formula: Fe3Ni(Mo3N)2
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -231.3970374
  • Final energy per atom: -9.641543225
  • 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.