BH8CN
Alexandria ALEXAlex-ID: agm006222873 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD8_8_spg62
BH6N H4C BN
2023-11-02 10:10:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006222873).
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 agm006222873
data_agm006222873
_cell_length_a 5.09171
_cell_length_b 6.48421
_cell_length_c 11.49722
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 379.58909
_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 0.81945 0.25000 0.52859 1.00000
B2 B 0.68055 0.25000 0.02859 1.00000
B3 B 0.18055 0.75000 0.47141 1.00000
B4 B 0.31945 0.75000 0.97141 1.00000
H1 H 0.06470 0.38734 0.73465 1.00000
H2 H 0.28675 0.59617 0.43102 1.00000
H3 H 0.36839 0.25000 0.71894 1.00000
H4 H 0.21266 0.37716 0.53517 1.00000
H5 H 0.63161 0.75000 0.28106 1.00000
H6 H 0.93530 0.61266 0.26535 1.00000
H7 H 0.18283 0.75000 0.57772 1.00000
H8 H 0.06470 0.11266 0.73465 1.00000
H9 H 0.56470 0.88734 0.76535 1.00000
H10 H 0.86839 0.75000 0.78106 1.00000
H11 H 0.78734 0.87716 0.46483 1.00000
H12 H 0.43530 0.38734 0.23465 1.00000
H13 H 0.71325 0.40383 0.56898 1.00000
H14 H 0.68283 0.25000 0.92228 1.00000
H15 H 0.78734 0.62284 0.46483 1.00000
H16 H 0.56470 0.61266 0.76535 1.00000
H17 H 0.28734 0.12284 0.03517 1.00000
H18 H 0.28734 0.37716 0.03517 1.00000
H19 H 0.21325 0.59617 0.93102 1.00000
H20 H 0.13161 0.25000 0.21894 1.00000
H21 H 0.31717 0.75000 0.07772 1.00000
H22 H 0.21266 0.12284 0.53517 1.00000
H23 H 0.78675 0.40383 0.06898 1.00000
H24 H 0.28675 0.90383 0.43102 1.00000
H25 H 0.21325 0.90383 0.93102 1.00000
H26 H 0.71266 0.87716 0.96483 1.00000
H27 H 0.81717 0.25000 0.42228 1.00000
H28 H 0.71325 0.09617 0.56898 1.00000
H29 H 0.78675 0.09617 0.06898 1.00000
H30 H 0.43530 0.11266 0.23465 1.00000
H31 H 0.93530 0.88734 0.26535 1.00000
H32 H 0.71266 0.62284 0.96483 1.00000
C1 C 0.84170 0.75000 0.30213 1.00000
C2 C 0.65830 0.75000 0.80213 1.00000
C3 C 0.34170 0.25000 0.19787 1.00000
C4 C 0.15830 0.25000 0.69787 1.00000
N1 N 0.11929 0.25000 0.57002 1.00000
N2 N 0.88071 0.75000 0.42998 1.00000
N3 N 0.61929 0.75000 0.92998 1.00000
N4 N 0.38071 0.25000 0.07002 1.00000
