Th(H3Pd2)2
Alexandria ALEXAlex-ID: agm007536166 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_240_spg8
ThH4Pd3 H4Pd ThPd3
2024-03-15 23:12:21.309230
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007536166).
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 agm007536166
data_agm007536166
_cell_length_a 5.38657
_cell_length_b 5.26892
_cell_length_c 5.33933
_cell_angle_alpha 92.55606
_cell_angle_beta 125.62375
_cell_angle_gamma 99.33272
_cell_volume 119.70785
_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
Th1 Th 0.50000 0.50000 0.00000 1.00000
H1 H 0.64982 0.88530 0.69202 1.00000
H2 H 0.81385 0.14732 0.18474 1.00000
H3 H 0.95947 0.32608 0.83130 1.00000
H4 H 0.18615 0.85268 0.81526 1.00000
H5 H 0.04053 0.67392 0.16870 1.00000
H6 H 0.35018 0.11470 0.30798 1.00000
Pd1 Pd 0.24847 0.90842 0.53701 1.00000
Pd2 Pd 0.75153 0.09158 0.46299 1.00000
Pd3 Pd 0.83206 0.62392 0.71117 1.00000
Pd4 Pd 0.16794 0.37608 0.28883 1.00000
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