Ba2Y2B4O11
Alexandria ALEXAlex-ID: agm009190049 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C4D11_11_spg15
Ba3Y2(B2O5)3 Ba3Y(BO3)3 YBO3
2025-01-14 08:22:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009190049).
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 agm009190049
data_agm009190049
_cell_length_a 9.53850
_cell_length_b 9.53850
_cell_length_c 6.83175
_cell_angle_alpha 79.77751
_cell_angle_beta 100.22249
_cell_angle_gamma 119.53032
_cell_volume 529.29505
_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
Ba1 Ba 0.53045 0.80591 0.58577 1.00000
Ba2 Ba 0.19409 0.46955 0.08577 1.00000
Ba3 Ba 0.80591 0.53045 0.91423 1.00000
Ba4 Ba 0.46955 0.19409 0.41423 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.50000 0.00000 0.00000 1.00000
Y3 Y 0.00000 0.50000 0.50000 1.00000
Y4 Y 0.00000 0.00000 0.00000 1.00000
B1 B 0.70905 0.61305 0.41416 1.00000
B2 B 0.61305 0.70905 0.08584 1.00000
B3 B 0.17626 0.83222 0.25851 1.00000
B4 B 0.82374 0.16778 0.74149 1.00000
B5 B 0.83222 0.17626 0.24149 1.00000
B6 B 0.16778 0.82374 0.75851 1.00000
B7 B 0.29095 0.38695 0.58584 1.00000
B8 B 0.38695 0.29095 0.91416 1.00000
O1 O 0.22891 0.24504 0.50242 1.00000
O2 O 0.67447 0.07203 0.27639 1.00000
O3 O 0.92889 0.11285 0.19988 1.00000
O4 O 0.90105 0.34071 0.24729 1.00000
O5 O 0.24984 0.50687 0.51266 1.00000
O6 O 0.34071 0.90105 0.25271 1.00000
O7 O 0.92797 0.32553 0.77639 1.00000
O8 O 0.11285 0.92889 0.30012 1.00000
O9 O 0.09895 0.65929 0.75271 1.00000
O10 O 0.58336 0.58336 0.25000 1.00000
O11 O 0.75016 0.49313 0.48734 1.00000
O12 O 0.07111 0.88715 0.80012 1.00000
O13 O 0.41664 0.41664 0.75000 1.00000
O14 O 0.50687 0.24984 0.98734 1.00000
O15 O 0.88715 0.07111 0.69988 1.00000
O16 O 0.07203 0.67447 0.22361 1.00000
O17 O 0.24504 0.22891 0.99758 1.00000
O18 O 0.77109 0.75496 0.49758 1.00000
O19 O 0.75496 0.77109 0.00242 1.00000
O20 O 0.65929 0.09895 0.74729 1.00000
O21 O 0.49313 0.75016 0.01266 1.00000
O22 O 0.32553 0.92797 0.72361 1.00000
