Ca2Pr2Mg(PdO4)3
Alexandria ALEXAlex-ID: agm010861550 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
Ca6PdO8 Ca2Pd3O8 Pr2MgPdO6
2024-05-14 23:05:10.760972
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010861550).
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
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# CIF generated by HEAS from Alexandria entry agm010861550
data_agm010861550
_cell_length_a 5.50688
_cell_length_b 5.71624
_cell_length_c 7.86347
_cell_angle_alpha 89.69961
_cell_angle_beta 90.00956
_cell_angle_gamma 89.70233
_cell_volume 247.52444
_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
Ca1 Ca 0.51087 0.44308 0.23517 1.00000
Ca2 Ca 0.02141 0.06682 0.76604 1.00000
Pr1 Pr 0.97948 0.93622 0.23657 1.00000
Pr2 Pr 0.48835 0.55369 0.76218 1.00000
Mg1 Mg 0.00000 0.49539 0.00084 1.00000
Pd1 Pd 0.49981 0.00170 0.50051 1.00000
Pd2 Pd 0.99949 0.49845 0.49970 1.00000
Pd3 Pd 0.50063 0.00137 0.99915 1.00000
O1 O 0.09901 0.53127 0.25342 1.00000
O2 O 0.39603 0.04169 0.25054 1.00000
O3 O 0.90496 0.46591 0.74693 1.00000
O4 O 0.61126 0.96500 0.74928 1.00000
O5 O 0.30471 0.29530 0.95696 1.00000
O6 O 0.19998 0.79477 0.56514 1.00000
O7 O 0.69761 0.70357 0.43699 1.00000
O8 O 0.79772 0.19914 0.04043 1.00000
O9 O 0.69638 0.70509 0.04569 1.00000
O10 O 0.79374 0.21129 0.43334 1.00000
O11 O 0.29516 0.29007 0.56510 1.00000
O12 O 0.20341 0.80018 0.95601 1.00000
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