LaY2(CuH4)3
Alexandria ALEXAlex-ID: agm006477249 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
YH3 LaCuH4 Cu CuH4
2025-05-26 12:00:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006477249).
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 agm006477249
data_agm006477249
_cell_length_a 5.67044
_cell_length_b 6.54806
_cell_length_c 6.31426
_cell_angle_alpha 58.83462
_cell_angle_beta 65.01103
_cell_angle_gamma 65.40883
_cell_volume 175.83868
_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
La1 La 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.32243 0.50508 0.80194 1.00000
Y2 Y 0.67757 0.49492 0.19806 1.00000
Cu1 Cu 0.50000 0.00000 0.50000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
Cu3 Cu 0.00000 0.00000 0.50000 1.00000
H1 H 0.65138 0.74963 0.39575 1.00000
H2 H 0.11626 0.22230 0.13291 1.00000
H3 H 0.55298 0.26831 0.08957 1.00000
H4 H 0.19274 0.72243 0.40012 1.00000
H5 H 0.07233 0.55216 0.18968 1.00000
H6 H 0.77276 0.08854 0.36117 1.00000
H7 H 0.34862 0.25037 0.60425 1.00000
H8 H 0.88374 0.77770 0.86709 1.00000
H9 H 0.44702 0.73169 0.91043 1.00000
H10 H 0.80726 0.27757 0.59988 1.00000
H11 H 0.92767 0.44784 0.81032 1.00000
H12 H 0.22724 0.91146 0.63883 1.00000
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