NdAl(FeH4)2
Alexandria ALEXAlex-ID: agm007449487 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_4_spg155
AlFeH3 NdFeH5
2024-10-15 10:39:51.698198
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007449487).
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 agm007449487
data_agm007449487
_cell_length_a 4.31087
_cell_length_b 4.31087
_cell_length_c 6.12476
_cell_angle_alpha 69.33198
_cell_angle_beta 69.33198
_cell_angle_gamma 59.20353
_cell_volume 89.35267
_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
Nd1 Nd 0.52728 0.47272 0.00000 1.00000
Al1 Al 0.03343 0.96657 0.50000 1.00000
Fe1 Fe 0.75686 0.66247 0.36477 1.00000
Fe2 Fe 0.33753 0.24314 0.63523 1.00000
H1 H 0.08836 0.05880 0.81564 1.00000
H2 H 0.18013 0.47395 0.39672 1.00000
H3 H 0.94120 0.91164 0.18436 1.00000
H4 H 0.52605 0.81987 0.60328 1.00000
H5 H 0.44491 0.89451 0.22026 1.00000
H6 H 0.60111 0.04147 0.81183 1.00000
H7 H 0.95853 0.39889 0.18817 1.00000
H8 H 0.10549 0.55509 0.77974 1.00000
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