Ca5B3O10
Alexandria ALEXAlex-ID: agm020609573 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C10_34_spg8
CaO8 Ca3(BO3)2 CaO
2024-12-25 17:59:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020609573).
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 agm020609573
data_agm020609573
_cell_length_a 9.12205
_cell_length_b 9.12205
_cell_length_c 3.56629
_cell_angle_alpha 85.19371
_cell_angle_beta 94.80629
_cell_angle_gamma 53.53610
_cell_volume 234.49520
_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
Ca1 Ca 0.54952 0.09946 0.32943 1.00000
Ca2 Ca 0.90054 0.45048 0.32943 1.00000
Ca3 Ca 0.45503 0.76952 0.66691 1.00000
Ca4 Ca 0.23048 0.54497 0.66691 1.00000
Ca5 Ca 0.97751 0.02249 0.97383 1.00000
B1 B 0.24060 0.15647 0.91755 1.00000
B2 B 0.84353 0.75940 0.91755 1.00000
B3 B 0.60800 0.39200 0.28722 1.00000
O1 O 0.30683 0.24199 0.73814 1.00000
O2 O 0.75680 0.94605 0.90492 1.00000
O3 O 0.75801 0.69317 0.73814 1.00000
O4 O 0.02134 0.62736 0.11682 1.00000
O5 O 0.37264 0.97866 0.11682 1.00000
O6 O 0.16993 0.83007 0.56648 1.00000
O7 O 0.44857 0.40384 0.24340 1.00000
O8 O 0.59616 0.55143 0.24340 1.00000
O9 O 0.77897 0.22103 0.37435 1.00000
O10 O 0.05395 0.24320 0.90492 1.00000
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