B3H5N3
Alexandria ALEXAlex-ID: agm003249356 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C5_3_spg15
BH6N BN
2021-12-20 18:54:18.178061
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249356).
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 agm003249356
data_agm003249356
_cell_length_a 11.31237
_cell_length_b 11.31237
_cell_length_c 5.73034
_cell_angle_alpha 78.37350
_cell_angle_beta 78.37350
_cell_angle_gamma 130.04022
_cell_volume 493.36421
_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 0.81481 0.01751 0.13654 1.00000
B2 B 0.18519 0.98249 0.86346 1.00000
B3 B 0.98249 0.18519 0.36346 1.00000
B4 B 0.01751 0.81481 0.63654 1.00000
B5 B 0.60082 0.23482 0.13557 1.00000
B6 B 0.39918 0.76518 0.86443 1.00000
B7 B 0.76518 0.39918 0.36443 1.00000
B8 B 0.23482 0.60082 0.63557 1.00000
B9 B 0.79156 0.20844 0.25000 1.00000
B10 B 0.20844 0.79156 0.75000 1.00000
B11 B 0.57652 0.42348 0.25000 1.00000
B12 B 0.42348 0.57652 0.75000 1.00000
H1 H 0.66515 0.05530 0.05642 1.00000
H2 H 0.33485 0.94470 0.94358 1.00000
H3 H 0.94470 0.33485 0.44358 1.00000
H4 H 0.05530 0.66515 0.55642 1.00000
H5 H 0.98220 0.01780 0.25000 1.00000
H6 H 0.01780 0.98220 0.75000 1.00000
H7 H 0.45197 0.27327 0.05292 1.00000
H8 H 0.54803 0.72673 0.94708 1.00000
H9 H 0.72673 0.54803 0.44708 1.00000
H10 H 0.27327 0.45197 0.55292 1.00000
H11 H 0.51797 0.48203 0.25000 1.00000
H12 H 0.48203 0.51797 0.75000 1.00000
H13 H 0.77325 0.91764 0.04232 1.00000
H14 H 0.22675 0.08236 0.95768 1.00000
H15 H 0.08236 0.22675 0.45768 1.00000
H16 H 0.91764 0.77325 0.54232 1.00000
H17 H 0.55636 0.13632 0.03808 1.00000
H18 H 0.44364 0.86368 0.96192 1.00000
H19 H 0.86368 0.44364 0.46192 1.00000
H20 H 0.13632 0.55636 0.53808 1.00000
N1 N 0.71951 0.28049 0.25000 1.00000
N2 N 0.28049 0.71951 0.75000 1.00000
N3 N 0.53443 0.30752 0.13555 1.00000
N4 N 0.46557 0.69248 0.86445 1.00000
N5 N 0.69248 0.46557 0.36445 1.00000
N6 N 0.30752 0.53443 0.63555 1.00000
N7 N 0.74843 0.09022 0.13744 1.00000
N8 N 0.25157 0.90978 0.86256 1.00000
N9 N 0.90978 0.25157 0.36256 1.00000
N10 N 0.09022 0.74843 0.63744 1.00000
N11 N 0.93271 0.06729 0.25000 1.00000
N12 N 0.06729 0.93271 0.75000 1.00000
