Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1246813

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-1246813
  • 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: 19
  • Number of elements: 3
  • Element list: ['Cr', 'Fe', 'N']
  • Chemical System: Cr-Fe-N
  • Density: 6.4326164654223215
  • Atomic Density: 0.10581791159749364
  • Unit Cell Volume: 179.55372311893203
  • Molar Volume: 5.691041024233027
  • Full Formula: Cr8 Fe3 N8
  • Reduced Formula: Cr8Fe3N8
  • Formula Anonymous: A3B8C8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -175.54860130000003
  • Final energy per atom: -9.239400068421054
  • 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.