BH4C4N5
Alexandria ALEXAlex-ID: agm005276864 · Space group: I4_1/a (#88)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D5_7_spg88
H9C6N11 H3N C BN
2023-05-11 08:48:19.097915
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276864).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005276864
data_agm005276864
_cell_length_a 9.03012
_cell_length_b 9.03012
_cell_length_c 9.03012
_cell_angle_alpha 129.81747
_cell_angle_beta 129.81747
_cell_angle_gamma 73.69874
_cell_volume 423.84284
_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 0.50000 0.50000 0.00000 1.00000
B2 B 0.25000 0.75000 0.50000 1.00000
H1 H 0.97723 0.13089 0.02338 1.00000
H2 H 0.10751 0.95386 0.97662 1.00000
H3 H 0.70386 0.22723 0.34635 1.00000
H4 H 0.88089 0.35751 0.65365 1.00000
H5 H 0.77277 0.11911 0.47662 1.00000
H6 H 0.64249 0.29614 0.52338 1.00000
H7 H 0.04614 0.02277 0.15365 1.00000
H8 H 0.86911 0.89249 0.84635 1.00000
C1 C 0.64536 0.71149 0.22790 1.00000
C2 C 0.48360 0.41746 0.77210 1.00000
C3 C 0.16746 0.89536 0.43387 1.00000
C4 C 0.46149 0.73360 0.56613 1.00000
C5 C 0.10464 0.53851 0.27210 1.00000
C6 C 0.26640 0.83254 0.72790 1.00000
C7 C 0.58254 0.35464 0.06613 1.00000
C8 C 0.28851 0.51640 0.93387 1.00000
N1 N 0.75090 0.86714 0.39078 1.00000
N2 N 0.47636 0.36012 0.60922 1.00000
N3 N 0.11012 0.00090 0.38376 1.00000
N4 N 0.61714 0.72636 0.61624 1.00000
N5 N 0.99910 0.38286 0.10922 1.00000
N6 N 0.27364 0.88988 0.89078 1.00000
N7 N 0.63988 0.24910 0.11624 1.00000
N8 N 0.13286 0.52364 0.88376 1.00000
N9 N 0.00000 0.00000 0.00000 1.00000
N10 N 0.75000 0.25000 0.50000 1.00000
