Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1245354

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-1245354
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 3
  • Element list: ['Li', 'Cr', 'N']
  • Chemical System: Cr-Li-N
  • Density: 2.3317529732094884
  • Atomic Density: 0.10759583878466467
  • Unit Cell Volume: 892.2278136808634
  • Molar Volume: 5.59700154580543
  • Full Formula: Li56 Cr8 N32
  • Reduced Formula: Li7CrN4
  • Formula Anonymous: AB4C7
  • Spacegroup Number: 218
  • Spacegroup Symbol: P-43n
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -522.43823469
  • Final energy per atom: -5.442064944687499
  • 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.