Ba2YPdO5
Alexandria ALEXAlex-ID: agm005150160 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
BaY2O4 Ba2PdO3 Ba4(PdO3)3
2023-01-17 17:08:11.858560
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150160).
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 agm005150160
data_agm005150160
_cell_length_a 3.57320
_cell_length_b 7.23976
_cell_length_c 12.00013
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.28683
_cell_volume 300.83161
_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 0.85074 0.70148 0.80674 1.00000
Ba2 Ba 0.09603 0.19206 0.68560 1.00000
Ba3 Ba 0.14926 0.29852 0.30674 1.00000
Ba4 Ba 0.90397 0.80794 0.18560 1.00000
Y1 Y 0.79302 0.58603 0.52164 1.00000
Y2 Y 0.20698 0.41397 0.02164 1.00000
Pd1 Pd 0.52044 0.04088 0.94879 1.00000
Pd2 Pd 0.47956 0.95912 0.44879 1.00000
O1 O 0.37176 0.74352 0.98863 1.00000
O2 O 0.66692 0.33384 0.89843 1.00000
O3 O 0.48434 0.96868 0.78308 1.00000
O4 O 0.27721 0.55442 0.64072 1.00000
O5 O 0.95059 0.90119 0.55034 1.00000
O6 O 0.62824 0.25648 0.48863 1.00000
O7 O 0.33308 0.66616 0.39843 1.00000
O8 O 0.51566 0.03132 0.28308 1.00000
O9 O 0.72279 0.44558 0.14072 1.00000
O10 O 0.04941 0.09881 0.05034 1.00000
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