PmH3Pd
Alexandria ALEXAlex-ID: agm005758673 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2147_spg8
PmH3 PmH4Pd Pm2HPd6
2023-07-04 02:33:12.754416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758673).
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 agm005758673
data_agm005758673
_cell_length_a 3.81806
_cell_length_b 4.97217
_cell_length_c 6.24444
_cell_angle_alpha 93.48912
_cell_angle_beta 107.83860
_cell_angle_gamma 90.00902
_cell_volume 112.61440
_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
Pm1 Pm 0.20505 0.97208 0.76449 1.00000
Pm2 Pm 0.93164 0.47216 0.21837 1.00000
H1 H 0.76474 0.20158 0.88350 1.00000
H2 H 0.58739 0.75457 0.53090 1.00000
H3 H 0.36707 0.71469 0.08959 1.00000
H4 H 0.99024 0.99425 0.33573 1.00000
H5 H 0.37491 0.23752 0.10518 1.00000
H6 H 0.14906 0.45438 0.65310 1.00000
Pd1 Pd 0.64711 0.43945 0.65024 1.00000
Pd2 Pd 0.48112 0.98356 0.31689 1.00000
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