ThMg3Pd4
Alexandria ALEXAlex-ID: agm005965751 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_561_spg166
Th3Pd5 Th2MgPd2 MgPd
2023-09-29 11:25:59.438440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005965751).
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 agm005965751
data_agm005965751
_cell_length_a 4.57792
_cell_length_b 4.57792
_cell_length_c 8.67548
_cell_angle_alpha 74.70181
_cell_angle_beta 74.70181
_cell_angle_gamma 60.00000
_cell_volume 149.97102
_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
Mg1 Mg 0.23741 0.23741 0.28777 1.00000
Mg2 Mg 0.76259 0.76259 0.71223 1.00000
Mg3 Mg 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.87570 0.87570 0.37291 1.00000
Pd2 Pd 0.39288 0.39288 0.82136 1.00000
Pd3 Pd 0.12430 0.12430 0.62709 1.00000
Pd4 Pd 0.60712 0.60712 0.17864 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
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