B6HO
Alexandria ALEXAlex-ID: agm073027835 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1511_spg166
B6O B5H7 B2O3
2024-10-29 00:17:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073027835).
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 agm073027835
data_agm073027835
_cell_length_a 5.31132
_cell_length_b 5.31132
_cell_length_c 5.31132
_cell_angle_alpha 60.94359
_cell_angle_beta 60.94359
_cell_angle_gamma 60.94359
_cell_volume 108.20042
_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 0.79505 0.31321 0.79505 1.00000
B2 B 0.20495 0.68679 0.20495 1.00000
B3 B 0.31321 0.79505 0.79505 1.00000
B4 B 0.68679 0.20495 0.20495 1.00000
B5 B 0.79505 0.79505 0.31321 1.00000
B6 B 0.20495 0.20495 0.68679 1.00000
B7 B 0.99663 0.99663 0.66399 1.00000
B8 B 0.00337 0.00337 0.33601 1.00000
B9 B 0.99663 0.66399 0.99663 1.00000
B10 B 0.00337 0.33601 0.00337 1.00000
B11 B 0.66399 0.99663 0.99663 1.00000
B12 B 0.33601 0.00337 0.00337 1.00000
H1 H 0.20599 0.20599 0.20599 1.00000
H2 H 0.79401 0.79401 0.79401 1.00000
O1 O 0.37964 0.37964 0.37964 1.00000
O2 O 0.62036 0.62036 0.62036 1.00000
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