MgFeH6Pd
Alexandria ALEXAlex-ID: agm007015594 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_106_spg46
MgH2Pd3 FeH Mg2FeH6 H4Pd
2024-08-13 17:22:48.060402
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007015594).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007015594
data_agm007015594
_cell_length_a 5.98524
_cell_length_b 5.98524
_cell_length_c 5.98524
_cell_angle_alpha 118.53843
_cell_angle_beta 128.22439
_cell_angle_gamma 84.46286
_cell_volume 141.68114
_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 0.05944 0.80944 0.25000 1.00000
Mg2 Mg 0.94056 0.19056 0.75000 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
H1 H 0.59341 0.84341 0.75000 1.00000
H2 H 0.15195 0.40195 0.75000 1.00000
H3 H 0.11111 0.37651 0.28130 1.00000
H4 H 0.59521 0.82981 0.21870 1.00000
H5 H 0.59521 0.37651 0.76540 1.00000
H6 H 0.11111 0.82981 0.73460 1.00000
H7 H 0.40659 0.15659 0.25000 1.00000
H8 H 0.84805 0.59805 0.25000 1.00000
H9 H 0.88889 0.62349 0.71870 1.00000
H10 H 0.40479 0.17019 0.78130 1.00000
H11 H 0.40479 0.62349 0.23460 1.00000
H12 H 0.88889 0.17019 0.26540 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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