Cu3BO5
Alexandria ALEXAlex-ID: agm005277787 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1642_spg14
Cu5O6 Cu(BO2)2
2024-10-04 00:03:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277787).
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 agm005277787
data_agm005277787
_cell_length_a 11.88818
_cell_length_b 3.30282
_cell_length_c 10.15624
_cell_angle_alpha 73.92690
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 383.19100
_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
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
Cu3 Cu 0.11236 0.93421 0.73678 1.00000
Cu4 Cu 0.88764 0.06579 0.26322 1.00000
Cu5 Cu 0.61236 0.06579 0.76322 1.00000
Cu6 Cu 0.38764 0.93421 0.23678 1.00000
Cu7 Cu 0.22097 0.43414 0.99202 1.00000
Cu8 Cu 0.77903 0.56586 0.00798 1.00000
Cu9 Cu 0.72097 0.56586 0.50798 1.00000
Cu10 Cu 0.27903 0.43414 0.49202 1.00000
Cu11 Cu 0.50000 0.00000 0.50000 1.00000
Cu12 Cu 0.00000 0.00000 0.00000 1.00000
B1 B 0.36182 0.93061 0.75941 1.00000
B2 B 0.63818 0.06939 0.24059 1.00000
B3 B 0.86182 0.06939 0.74059 1.00000
B4 B 0.13818 0.93061 0.25941 1.00000
O1 O 0.14386 0.39484 0.58369 1.00000
O2 O 0.85614 0.60516 0.41631 1.00000
O3 O 0.64386 0.60516 0.91631 1.00000
O4 O 0.35614 0.39484 0.08369 1.00000
O5 O 0.07914 0.51129 0.89950 1.00000
O6 O 0.92086 0.48871 0.10050 1.00000
O7 O 0.57914 0.48871 0.60050 1.00000
O8 O 0.42086 0.51129 0.39950 1.00000
O9 O 0.45939 0.92893 0.83400 1.00000
O10 O 0.54061 0.07107 0.16600 1.00000
O11 O 0.95939 0.07107 0.66600 1.00000
O12 O 0.04061 0.92893 0.33400 1.00000
O13 O 0.25956 0.86899 0.82715 1.00000
O14 O 0.74044 0.13101 0.17285 1.00000
O15 O 0.75956 0.13101 0.67285 1.00000
O16 O 0.24044 0.86899 0.32715 1.00000
O17 O 0.36368 0.99818 0.61955 1.00000
O18 O 0.63632 0.00182 0.38045 1.00000
O19 O 0.86368 0.00182 0.88045 1.00000
O20 O 0.13632 0.99818 0.11955 1.00000
