CsCaPdO3
Alexandria ALEXAlex-ID: agm002228443 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_53_spg12
Ca6PdO8 Ca2Pd3O8 Cs4(PdO2)3
2018-07-20 17:08:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002228443).
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 agm002228443
data_agm002228443
_cell_length_a 3.95893
_cell_length_b 7.01513
_cell_length_c 8.10115
_cell_angle_alpha 103.44542
_cell_angle_beta 90.00336
_cell_angle_gamma 106.39039
_cell_volume 209.40874
_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 0.64362 0.28741 0.56961 1.00000
Cs2 Cs 0.35638 0.71259 0.43040 1.00000
Ca1 Ca 0.34440 0.68883 0.93128 1.00000
Ca2 Ca 0.65560 0.31116 0.06871 1.00000
O1 O 0.14639 0.29269 0.25262 1.00000
O2 O 0.16126 0.32262 0.88408 1.00000
O3 O 0.49425 0.98844 0.17008 1.00000
O4 O 0.83874 0.67738 0.11592 1.00000
O5 O 0.50575 0.01156 0.82992 1.00000
O6 O 0.85361 0.70730 0.74738 1.00000
Pd1 Pd 0.99414 0.98816 0.18946 1.00000
Pd2 Pd 0.00587 0.01184 0.81054 1.00000
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