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BC2N

Alexandria ALEX

Alex-ID: agm005498939 · Space group: C2/m (#12)

Basic Information

Formula
BC2N
Alex-ID
agm005498939
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
53.03
ų
Cell a
3.6387
Å
Cell b
3.6387
Å
Cell c
4.1857
Å
α angle
78.13
°
β angle
78.13
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC2N
B
2.00 · 25.0%
C
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6381
eV/atom
Formation energy
-0.0984
eV/atom
Corrected total energy
-66.9424
eV
Raw total energy
-66.9424
eV

Electronic Structure

Indirect band gap
2.4669
eV
Direct band gap
3.3616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7533_spg12

Decomposition

C BN

Computed at

2023-03-18 08:39:30.863127

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: agm005498939).

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 agm005498939
data_agm005498939
_cell_length_a     3.63868
_cell_length_b     3.63868
_cell_length_c     4.18571
_cell_angle_alpha  78.13169
_cell_angle_beta   78.13169
_cell_angle_gamma  89.78750
_cell_volume       53.03161
_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 0.69945 0.69945 0.66233 1.00000
  B2 B 0.30055 0.30055 0.33767 1.00000
  C1 C 0.60700 0.09174 0.11526 1.00000
  C2 C 0.39300 0.90826 0.88474 1.00000
  C3 C 0.09174 0.60700 0.11526 1.00000
  C4 C 0.90826 0.39300 0.88474 1.00000
  N1 N 0.20563 0.20563 0.69121 1.00000
  N2 N 0.79437 0.79437 0.30879 1.00000
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