Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-989459

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-989459
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 3
  • Element list: ['B', 'C', 'N']
  • Chemical System: B-C-N
  • Density: 1.8315381715496075
  • Atomic Density: 0.08562630076309394
  • Unit Cell Volume: 128.4652017192029
  • Molar Volume: 7.033050250134853
  • Full Formula: B2 C3 N6
  • Reduced Formula: B2(CN2)3
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -92.40645182
  • Final energy per atom: -8.400586529090909
  • 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.