Sr2YB2ClO6
Alexandria ALEXAlex-ID: agm011127922 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E6_11_spg11
Sr5B3ClO9 YBO3 SrCl2
2024-04-06 15:37:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011127922).
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 agm011127922
data_agm011127922
_cell_length_a 5.31092
_cell_length_b 6.36502
_cell_length_c 10.81659
_cell_angle_alpha 85.84173
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 364.68248
_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
Sr1 Sr 0.25000 0.82429 0.43235 1.00000
Sr2 Sr 0.75000 0.17571 0.56765 1.00000
Sr3 Sr 0.25000 0.59166 0.79185 1.00000
Sr4 Sr 0.75000 0.40834 0.20815 1.00000
Y1 Y 0.25000 0.84780 0.09207 1.00000
Y2 Y 0.75000 0.15220 0.90793 1.00000
B1 B 0.25000 0.28970 0.07865 1.00000
B2 B 0.75000 0.71030 0.92135 1.00000
B3 B 0.75000 0.87989 0.28437 1.00000
B4 B 0.25000 0.12011 0.71563 1.00000
Cl1 Cl 0.25000 0.34626 0.42495 1.00000
Cl2 Cl 0.75000 0.65374 0.57505 1.00000
O1 O 0.52783 0.78201 0.25047 1.00000
O2 O 0.02783 0.21799 0.74953 1.00000
O3 O 0.47217 0.21799 0.74953 1.00000
O4 O 0.97217 0.78201 0.25047 1.00000
O5 O 0.75000 0.05118 0.35534 1.00000
O6 O 0.25000 0.94882 0.64466 1.00000
O7 O 0.47292 0.17421 0.07470 1.00000
O8 O 0.97292 0.82579 0.92530 1.00000
O9 O 0.52708 0.82579 0.92530 1.00000
O10 O 0.02708 0.17421 0.07470 1.00000
O11 O 0.25000 0.49870 0.09246 1.00000
O12 O 0.75000 0.50130 0.90754 1.00000
