NdAl(FeH4)2
Alexandria ALEXAlex-ID: agm007430833 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1144_spg2
AlFeH3 NdFeH5
2024-02-09 03:59:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007430833).
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 agm007430833
data_agm007430833
_cell_length_a 4.15432
_cell_length_b 4.76407
_cell_length_c 5.19136
_cell_angle_alpha 92.37170
_cell_angle_beta 84.96751
_cell_angle_gamma 93.99441
_cell_volume 102.03554
_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 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.54306 0.92923 0.73935 1.00000
Fe2 Fe 0.45694 0.07077 0.26065 1.00000
H1 H 0.11620 0.90380 0.30001 1.00000
H2 H 0.69346 0.69543 0.88548 1.00000
H3 H 0.75344 0.27421 0.16685 1.00000
H4 H 0.88380 0.09620 0.69999 1.00000
H5 H 0.30654 0.30457 0.11452 1.00000
H6 H 0.24656 0.72579 0.83315 1.00000
H7 H 0.45323 0.21730 0.55792 1.00000
H8 H 0.54677 0.78270 0.44208 1.00000
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