Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-16916

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-16916
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ca', 'Fe', 'N']
  • Chemical System: Ca-Fe-N
  • Density: 2.9345131623270824
  • Atomic Density: 0.0578863496663847
  • Unit Cell Volume: 414.605518197619
  • Molar Volume: 10.40338662691168
  • Full Formula: Ca12 Fe2 N10
  • Reduced Formula: Ca6FeN5
  • Formula Anonymous: AB5C6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -146.75675491
  • Final energy per atom: -6.114864787916667
  • 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.