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B2(CN2)3

Alexandria ALEX

Alex-ID: agm005290287 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
B2(CN2)3
Alex-ID
agm005290287
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.52
ų
Cell a
7.7494
Å
Cell b
7.7494
Å
Cell c
9.1048
Å
α angle
122.16
°
β angle
122.16
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2(CN2)3
B
4.00 · 18.2%
C
6.00 · 27.3%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.9422
eV/atom
Formation energy
0.4065
eV/atom
Corrected total energy
-168.5390
eV
Raw total energy
-168.5390
eV

Electronic Structure

Indirect band gap
0.5656
eV
Direct band gap
0.5735
eV
DOS at Fermi level
-0.5523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_497_spg167

Decomposition

N2 C BN

Computed at

2024-11-11 17:03:28

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290287).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005290287
data_agm005290287
_cell_length_a     7.74940
_cell_length_b     7.74940
_cell_length_c     9.10482
_cell_angle_alpha  122.16328
_cell_angle_beta   122.16328
_cell_angle_gamma  75.23364
_cell_volume       391.51919
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.87942 0.29956 0.46403 1.00000
  B2 B 0.12058 0.70044 0.53597 1.00000
  B3 B 0.70044 0.12058 0.03597 1.00000
  B4 B 0.29956 0.87942 0.96403 1.00000
  C1 C 0.80170 0.19830 0.25000 1.00000
  C2 C 0.19830 0.80170 0.75000 1.00000
  C3 C 0.27814 0.25826 0.21872 1.00000
  C4 C 0.74174 0.72186 0.28128 1.00000
  C5 C 0.25826 0.27814 0.71872 1.00000
  C6 C 0.72186 0.74174 0.78128 1.00000
  N1 N 0.27072 0.57356 0.47846 1.00000
  N2 N 0.29795 0.09191 0.10322 1.00000
  N3 N 0.90809 0.70205 0.39678 1.00000
  N4 N 0.70205 0.90809 0.89678 1.00000
  N5 N 0.72928 0.42644 0.52154 1.00000
  N6 N 0.57356 0.27072 0.97846 1.00000
  N7 N 0.80454 0.58190 0.69883 1.00000
  N8 N 0.09191 0.29795 0.60322 1.00000
  N9 N 0.19546 0.41810 0.30117 1.00000
  N10 N 0.41810 0.19546 0.80117 1.00000
  N11 N 0.58190 0.80454 0.19883 1.00000
  N12 N 0.42644 0.72928 0.02154 1.00000
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