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  1. Third-Parties
  2. MatprojStructure
  3. mp-1020010

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-1020010
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Li', 'Ca', 'N']
  • Chemical System: Ca-Li-N
  • Density: 2.597021876848171
  • Atomic Density: 0.07885906719608324
  • Unit Cell Volume: 278.97869937133487
  • Molar Volume: 7.636586348435918
  • Full Formula: Li4 Ca6 N12
  • Reduced Formula: Li2Ca3N6
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -134.12700829
  • Final energy per atom: -6.096682195
  • 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.