Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1222441

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-1222441
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'Ni', 'N']
  • Chemical System: Ca-Li-N-Ni
  • Density: 3.1041931244323107
  • Atomic Density: 0.06453445073588418
  • Unit Cell Volume: 185.94719352476704
  • Molar Volume: 9.33166811110923
  • Full Formula: Li2 Ca4 Ni2 N4
  • Reduced Formula: LiCa2NiN2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -66.24139948
  • Final energy per atom: -5.520116623333333
  • 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.