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  1. Third-Parties
  2. MatprojStructure
  3. mp-6799

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-6799
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'B', 'N']
  • Chemical System: B-Ca-Li-N
  • Density: 2.5950165823255693
  • Atomic Density: 0.07711158572658768
  • Unit Cell Volume: 181.55507850194388
  • Molar Volume: 7.8096445602254
  • Full Formula: Li1 Ca4 B3 N6
  • Reduced Formula: LiCa4(BN2)3
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -98.4354139
  • Final energy per atom: -7.031100992857143
  • 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.