Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-989404

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-989404
  • 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: 10
  • Number of elements: 4
  • Element list: ['Ca', 'In', 'N', 'F']
  • Chemical System: Ca-F-In-N
  • Density: 3.3811731714048108
  • Atomic Density: 0.04047213745420461
  • Unit Cell Volume: 247.08356486768926
  • Molar Volume: 14.879720071158156
  • Full Formula: Ca6 In2 N1 F1
  • Reduced Formula: Ca6In2NF
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -38.82042392
  • Final energy per atom: -3.8820423920000002
  • 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.