ThH8Pd2Pb
Alexandria ALEXAlex-ID: agm007454583 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_38_spg12
H2Pd3Pb H4Pd H6Pb Th4H15
2024-02-09 01:44:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454583).
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 agm007454583
data_agm007454583
_cell_length_a 4.57971
_cell_length_b 4.70385
_cell_length_c 7.22467
_cell_angle_alpha 90.00202
_cell_angle_beta 98.74317
_cell_angle_gamma 120.90029
_cell_volume 131.43275
_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 0.00000 0.50000 0.50000 1.00000
H1 H 0.12149 0.56079 0.16613 1.00000
H2 H 0.57448 0.14176 0.23645 1.00000
H3 H 0.87851 0.43921 0.83387 1.00000
H4 H 0.42552 0.85824 0.76355 1.00000
H5 H 0.42571 0.56742 0.76345 1.00000
H6 H 0.57429 0.43258 0.23655 1.00000
H7 H 0.30003 0.14997 0.50109 1.00000
H8 H 0.69997 0.85003 0.49891 1.00000
Pd1 Pd 0.44359 0.22179 0.74011 1.00000
Pd2 Pd 0.55641 0.77821 0.25989 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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