Nd2FeH8
Alexandria ALEXAlex-ID: agm006450116 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_218_spg12
NdH3 NdFeH5
2024-02-29 16:38:38.107416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006450116).
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 agm006450116
data_agm006450116
_cell_length_a 4.02675
_cell_length_b 4.46815
_cell_length_c 6.55449
_cell_angle_alpha 101.29853
_cell_angle_beta 87.60999
_cell_angle_gamma 87.81996
_cell_volume 115.41431
_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 0.74555 0.94635 0.75238 1.00000
Nd2 Nd 0.25445 0.05365 0.24762 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
H1 H 0.24194 0.21009 0.90609 1.00000
H2 H 0.16744 0.55007 0.21762 1.00000
H3 H 0.25441 0.87195 0.56025 1.00000
H4 H 0.75388 0.27578 0.08916 1.00000
H5 H 0.74559 0.12805 0.43975 1.00000
H6 H 0.83256 0.44993 0.78238 1.00000
H7 H 0.75806 0.78991 0.09391 1.00000
H8 H 0.24612 0.72422 0.91084 1.00000
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