BaY2Si2O7F2
Alexandria ALEXAlex-ID: agm005259543 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E7_4_spg2
Y2Si2O7 BaF2
2023-05-12 03:46:36.576950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259543).
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 agm005259543
data_agm005259543
_cell_length_a 5.26626
_cell_length_b 6.91652
_cell_length_c 11.82355
_cell_angle_alpha 93.03292
_cell_angle_beta 102.22668
_cell_angle_gamma 110.78979
_cell_volume 389.60437
_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 0.59826 0.38624 0.74908 1.00000
Ba2 Ba 0.40174 0.61376 0.25092 1.00000
Y1 Y 0.31978 0.79716 0.87746 1.00000
Y2 Y 0.68022 0.20284 0.12254 1.00000
Y3 Y 0.18357 0.80705 0.54506 1.00000
Y4 Y 0.81643 0.19295 0.45494 1.00000
Si1 Si 0.76877 0.93243 0.71836 1.00000
Si2 Si 0.23123 0.06757 0.28164 1.00000
Si3 Si 0.13035 0.25027 0.93393 1.00000
Si4 Si 0.86965 0.74973 0.06607 1.00000
O1 O 0.82311 0.07603 0.84681 1.00000
O2 O 0.17689 0.92397 0.15319 1.00000
O3 O 0.37115 0.14511 0.94458 1.00000
O4 O 0.62885 0.85489 0.05542 1.00000
O5 O 0.07405 0.29929 0.05969 1.00000
O6 O 0.92595 0.70071 0.94031 1.00000
O7 O 0.21154 0.44818 0.86069 1.00000
O8 O 0.78846 0.55182 0.13931 1.00000
O9 O 0.47697 0.73233 0.71235 1.00000
O10 O 0.52303 0.26767 0.28765 1.00000
O11 O 0.66701 0.05499 0.61475 1.00000
O12 O 0.33299 0.94501 0.38525 1.00000
O13 O 0.03878 0.87156 0.71495 1.00000
O14 O 0.96122 0.12844 0.28505 1.00000
F1 F 0.79365 0.82787 0.44045 1.00000
F2 F 0.20635 0.17213 0.55955 1.00000
F3 F 0.15896 0.52133 0.43226 1.00000
F4 F 0.84104 0.47867 0.56774 1.00000
