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BCN5

Alexandria ALEX

Alex-ID: agm002094751 · Space group: P1 (#1)

Basic Information

Formula
BCN5
Alex-ID
agm002094751
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.99
ų
Cell a
4.7041
Å
Cell b
5.2811
Å
Cell c
5.3253
Å
α angle
86.11
°
β angle
89.81
°
γ angle
65.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BCN5
C
2.00 · 14.3%
B
2.00 · 14.3%
N
10.00 · 71.4%

Energy & Stability

Energy above hull
0.5171
eV/atom
Formation energy
0.0962
eV/atom
Corrected total energy
-109.9804
eV
Raw total energy
-109.9804
eV

Electronic Structure

Indirect band gap
1.3046
eV
Direct band gap
1.3596
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_142_spg1

Decomposition

N2 C BN

Computed at

2021-09-26 14:18:25

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: agm002094751).

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 agm002094751
data_agm002094751
_cell_length_a     4.70408
_cell_length_b     5.28111
_cell_length_c     5.32529
_cell_angle_alpha  86.11333
_cell_angle_beta   89.80999
_cell_angle_gamma  65.42163
_cell_volume       119.98638
_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
  C1 C 0.33712 0.24853 0.30047 1.00000
  C2 C 0.64221 0.42885 0.72057 1.00000
  B1 B 0.09809 0.53799 0.87148 1.00000
  B2 B 0.55851 0.96133 0.70353 1.00000
  N1 N 0.76594 0.61056 0.76249 1.00000
  N2 N 0.11761 0.76513 0.27832 1.00000
  N3 N 0.03592 0.02337 0.92718 1.00000
  N4 N 0.77230 0.14497 0.76219 1.00000
  N5 N 0.24506 0.52163 0.40269 1.00000
  N6 N 0.31800 0.53404 0.65140 1.00000
  N7 N 0.30938 0.05276 0.91390 1.00000
  N8 N 0.26947 0.28505 0.04598 1.00000
  N9 N 0.06431 0.77360 0.04016 1.00000
  N10 N 0.46449 0.02080 0.43487 1.00000
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