Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1020031

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-1020031
  • 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: 20
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'Al', 'N']
  • Chemical System: Al-Ca-Li-N
  • Density: 2.9098975619759972
  • Atomic Density: 0.08588930572599289
  • Unit Cell Volume: 232.85786083548876
  • Molar Volume: 7.011514075119023
  • Full Formula: Li4 Ca4 Al4 N8
  • Reduced Formula: LiCaAlN2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -120.98008225
  • Final energy per atom: -6.0490041125
  • 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.