BH3
Alexandria ALEXAlex-ID: agm070907346 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5145_spg2
B2H5 BH9
2024-08-07 19:44:46.138198
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070907346).
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 agm070907346
data_agm070907346
_cell_length_a 6.25671
_cell_length_b 5.91717
_cell_length_c 6.24463
_cell_angle_alpha 112.15148
_cell_angle_beta 122.66844
_cell_angle_gamma 97.77404
_cell_volume 162.34531
_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 0.86227 0.47977 0.59498 1.00000
B2 B 0.15931 0.53101 0.92576 1.00000
B3 B 0.58639 0.90159 0.80826 1.00000
B4 B 0.43492 0.10956 0.71220 1.00000
H1 H 0.59988 0.02038 0.67164 1.00000
H2 H 0.81477 0.00203 0.04920 1.00000
H3 H 0.14505 0.36789 0.99223 1.00000
H4 H 0.87669 0.64286 0.52851 1.00000
H5 H 0.46102 0.66185 0.63173 1.00000
H6 H 0.06757 0.40713 0.64711 1.00000
H7 H 0.20649 0.00922 0.47133 1.00000
H8 H 0.95400 0.60366 0.87360 1.00000
H9 H 0.37408 0.73009 0.08347 1.00000
H10 H 0.56042 0.34929 0.88878 1.00000
H11 H 0.42140 0.99074 0.84877 1.00000
H12 H 0.64738 0.28077 0.43725 1.00000
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