CsHfPdO3
Alexandria ALEXAlex-ID: agm002301034 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_53_spg12
Cs4(PdO2)3 Cs2HfO3 HfO2 Pd
2019-01-04 17:51:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301034).
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 agm002301034
data_agm002301034
_cell_length_a 4.75405
_cell_length_b 6.74633
_cell_length_c 7.86141
_cell_angle_alpha 96.95325
_cell_angle_beta 93.84344
_cell_angle_gamma 116.93894
_cell_volume 220.99589
_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
Cs1 Cs 0.59594 0.28458 0.54884 1.00000
Cs2 Cs 0.40406 0.71542 0.45116 1.00000
Hf1 Hf 0.20780 0.73351 0.93892 1.00000
Hf2 Hf 0.79220 0.26649 0.06109 1.00000
O1 O 0.08770 0.27551 0.25382 1.00000
O2 O 0.13508 0.41118 0.89186 1.00000
O3 O 0.46003 0.97428 0.16432 1.00000
O4 O 0.86492 0.58882 0.10814 1.00000
O5 O 0.53997 0.02572 0.83568 1.00000
O6 O 0.91230 0.72449 0.74618 1.00000
Pd1 Pd 0.95168 0.93563 0.17847 1.00000
Pd2 Pd 0.04832 0.06437 0.82153 1.00000
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