Ca6Tb2Pd3RhO18
Alexandria ALEXAlex-ID: agm010922840 · Space group: P3 (#143)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E18_6_spg156
Ca6PdO8 Ca2Pd3O8 CaO8 Tb2Pd2O7 CaRhO3
2024-06-05 11:55:53.689364
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010922840).
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 agm010922840
data_agm010922840
_cell_length_a 5.63230
_cell_length_b 5.63229
_cell_length_c 15.14317
_cell_angle_alpha 89.99930
_cell_angle_beta 90.00241
_cell_angle_gamma 59.99931
_cell_volume 416.02070
_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 0.00038 0.99996 0.63520 1.00000
Ca2 Ca 0.33344 0.33314 0.34589 1.00000
Ca3 Ca 0.33295 0.33347 0.05066 1.00000
Ca4 Ca 0.99974 0.00024 0.86490 1.00000
Ca5 Ca 0.66647 0.66660 0.20827 1.00000
Ca6 Ca 0.66693 0.66672 0.71928 1.00000
Tb1 Tb 0.66700 0.66647 0.50103 1.00000
Tb2 Tb 0.66632 0.66688 0.99494 1.00000
Pd1 Pd 0.33363 0.33330 0.66470 1.00000
Pd2 Pd 0.33318 0.33347 0.84428 1.00000
Pd3 Pd 0.99973 0.00005 0.16606 1.00000
Rh1 Rh 0.00018 0.99980 0.35130 1.00000
O1 O 0.33329 0.72810 0.09749 1.00000
O2 O 0.93794 0.33378 0.09752 1.00000
O3 O 0.72761 0.93846 0.09757 1.00000
O4 O 0.03429 0.60309 0.92297 1.00000
O5 O 0.36191 0.03509 0.92312 1.00000
O6 O 0.60256 0.36248 0.92315 1.00000
O7 O 0.99300 0.60821 0.59959 1.00000
O8 O 0.39956 0.99252 0.59963 1.00000
O9 O 0.60858 0.39907 0.59965 1.00000
O10 O 0.30458 0.72088 0.41612 1.00000
O11 O 0.97508 0.30377 0.41627 1.00000
O12 O 0.72140 0.97453 0.41624 1.00000
O13 O 0.71545 0.24844 0.26054 1.00000
O14 O 0.03593 0.71540 0.26049 1.00000
O15 O 0.24839 0.03603 0.26044 1.00000
O16 O 0.64113 0.08559 0.75429 1.00000
O17 O 0.27365 0.64102 0.75422 1.00000
O18 O 0.08568 0.27343 0.75417 1.00000
