Mg3H9Pd4
Alexandria ALEXAlex-ID: agm006367408 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C9_87_spg1
MgH6 Mg(HPd)2 MgPd
2024-02-25 06:22:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006367408).
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 agm006367408
data_agm006367408
_cell_length_a 4.46819
_cell_length_b 5.22154
_cell_length_c 7.85353
_cell_angle_alpha 98.57649
_cell_angle_beta 79.21902
_cell_angle_gamma 117.64927
_cell_volume 159.03135
_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 0.96422 0.09564 0.13739 1.00000
Mg2 Mg 0.12913 0.72285 0.36515 1.00000
Mg3 Mg 0.23255 0.24781 0.73188 1.00000
H1 H 0.13410 0.77027 0.08768 1.00000
H2 H 0.39743 0.48543 0.18316 1.00000
H3 H 0.80651 0.19848 0.94718 1.00000
H4 H 0.08337 0.36471 0.53433 1.00000
H5 H 0.57579 0.10307 0.32825 1.00000
H6 H 0.70233 0.68041 0.52444 1.00000
H7 H 0.39275 0.92577 0.67109 1.00000
H8 H 0.53849 0.60379 0.86365 1.00000
H9 H 0.03953 0.64618 0.82790 1.00000
Pd1 Pd 0.44256 0.38366 0.38088 1.00000
Pd2 Pd 0.73038 0.02324 0.49971 1.00000
Pd3 Pd 0.72951 0.52211 0.00813 1.00000
Pd4 Pd 0.42755 0.90041 0.88777 1.00000
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