PuFe2CuH
Alexandria ALEXAlex-ID: agm007304567 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_24_spg63
PuFe2 Pu2H5 Cu Fe
2024-07-09 23:01:14.691030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304567).
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 agm007304567
data_agm007304567
_cell_length_a 5.37298
_cell_length_b 5.37298
_cell_length_c 7.14782
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 138.16280
_cell_volume 137.63860
_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
Pu1 Pu 0.54061 0.45939 0.75000 1.00000
Pu2 Pu 0.45939 0.54061 0.25000 1.00000
Fe1 Fe 0.82267 0.17733 0.56770 1.00000
Fe2 Fe 0.17733 0.82267 0.43230 1.00000
Fe3 Fe 0.82267 0.17733 0.93230 1.00000
Fe4 Fe 0.17733 0.82267 0.06770 1.00000
Cu1 Cu 0.25767 0.74233 0.75000 1.00000
Cu2 Cu 0.74233 0.25767 0.25000 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
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