K3Ba(BO2)5
Alexandria ALEXAlex-ID: agm010657649 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5D10_16_spg2
K3Ba(BO2)5
2024-08-25 00:09:40.085736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010657649).
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 agm010657649
data_agm010657649
_cell_length_a 7.86530
_cell_length_b 8.11890
_cell_length_c 10.42934
_cell_angle_alpha 83.34915
_cell_angle_beta 107.54634
_cell_angle_gamma 116.95274
_cell_volume 565.86193
_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
K1 K 0.23308 0.24647 0.54702 1.00000
K2 K 0.76692 0.75353 0.45298 1.00000
K3 K 0.72640 0.52418 0.12209 1.00000
K4 K 0.27360 0.47582 0.87791 1.00000
K5 K 0.18266 0.03685 0.16705 1.00000
K6 K 0.81734 0.96315 0.83295 1.00000
Ba1 Ba 0.77476 0.43189 0.77824 1.00000
Ba2 Ba 0.22524 0.56811 0.22176 1.00000
B1 B 0.61359 0.86984 0.13590 1.00000
B2 B 0.38641 0.13016 0.86410 1.00000
B3 B 0.82575 0.24010 0.54146 1.00000
B4 B 0.17425 0.75990 0.45854 1.00000
B5 B 0.71794 0.13791 0.29595 1.00000
B6 B 0.28206 0.86209 0.70405 1.00000
B7 B 0.55610 0.30286 0.37606 1.00000
B8 B 0.44390 0.69714 0.62394 1.00000
B9 B 0.86475 0.18230 0.09772 1.00000
B10 B 0.13525 0.81770 0.90228 1.00000
O1 O 0.57638 0.21691 0.27732 1.00000
O2 O 0.42362 0.78309 0.72268 1.00000
O3 O 0.69041 0.32249 0.50706 1.00000
O4 O 0.30959 0.67751 0.49294 1.00000
O5 O 0.98364 0.29163 0.02242 1.00000
O6 O 0.01636 0.70837 0.97758 1.00000
O7 O 0.86049 0.24793 0.21471 1.00000
O8 O 0.13951 0.75207 0.78529 1.00000
O9 O 0.83228 0.14755 0.43929 1.00000
O10 O 0.16772 0.85245 0.56071 1.00000
O11 O 0.41804 0.36519 0.34969 1.00000
O12 O 0.58196 0.63481 0.65031 1.00000
O13 O 0.60573 0.94139 0.24922 1.00000
O14 O 0.39427 0.05861 0.75078 1.00000
O15 O 0.75070 0.99138 0.06587 1.00000
O16 O 0.24930 0.00862 0.93413 1.00000
O17 O 0.93845 0.25545 0.66892 1.00000
O18 O 0.06155 0.74455 0.33108 1.00000
O19 O 0.50222 0.69225 0.09845 1.00000
O20 O 0.49778 0.30775 0.90155 1.00000
