Mg2H6Pd
Alexandria ALEXAlex-ID: agm090054584 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6451_spg2
MgH6 MgPd
2025-05-27 03:18:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090054584).
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 agm090054584
data_agm090054584
_cell_length_a 6.17730
_cell_length_b 6.82110
_cell_length_c 7.03209
_cell_angle_alpha 67.10858
_cell_angle_beta 66.62716
_cell_angle_gamma 62.41274
_cell_volume 233.26773
_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 0.64830 0.09229 0.80438 1.00000
Mg2 Mg 0.38221 0.83631 0.67208 1.00000
Mg3 Mg 0.61779 0.16369 0.32792 1.00000
Mg4 Mg 0.35170 0.90771 0.19562 1.00000
H1 H 0.73284 0.22738 0.00436 1.00000
H2 H 0.36542 0.05176 0.38153 1.00000
H3 H 0.97483 0.92909 0.25933 1.00000
H4 H 0.38071 0.48074 0.33815 1.00000
H5 H 0.22881 0.71752 0.53681 1.00000
H6 H 0.77119 0.28248 0.46319 1.00000
H7 H 0.68699 0.80830 0.03168 1.00000
H8 H 0.31301 0.19170 0.96832 1.00000
H9 H 0.63458 0.94824 0.61847 1.00000
H10 H 0.26716 0.77262 0.99564 1.00000
H11 H 0.02517 0.07091 0.74067 1.00000
H12 H 0.61929 0.51926 0.66185 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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