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BC2N

Alexandria ALEX

Alex-ID: agm005493311 · Space group: C2 (#5)

Basic Information

Formula
BC2N
Alex-ID
agm005493311
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
51.35
ų
Cell a
3.7193
Å
Cell b
3.7193
Å
Cell c
3.7380
Å
α angle
86.03
°
β angle
86.03
°
γ angle
86.02
°

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
0.9053
eV/atom
Formation energy
0.1688
eV/atom
Corrected total energy
-64.8047
eV
Raw total energy
-64.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1820
eV
DOS at Fermi level
0.4465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7532_spg5

Decomposition

C BN

Computed at

2023-03-18 08:39:32.322113

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: agm005493311).

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 agm005493311
data_agm005493311
_cell_length_a     3.71926
_cell_length_b     3.71926
_cell_length_c     3.73803
_cell_angle_alpha  86.03084
_cell_angle_beta   86.03084
_cell_angle_gamma  86.01612
_cell_volume       51.35114
_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 0.24341 0.50202 0.13886 1.00000
  B2 B 0.49798 0.75659 0.86114 1.00000
  C1 C 0.49500 0.24176 0.38436 1.00000
  C2 C 0.99988 0.23937 0.85710 1.00000
  C3 C 0.76063 0.00012 0.14290 1.00000
  C4 C 0.75824 0.50500 0.61564 1.00000
  N1 N 0.95024 0.70632 0.33275 1.00000
  N2 N 0.29368 0.04976 0.66725 1.00000
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