ThCu(H4Ru)2
Alexandria ALEXAlex-ID: agm007275385 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1186_spg1
CuH4 ThH6Ru Ru Cu
2024-02-09 09:32:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007275385).
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 agm007275385
data_agm007275385
_cell_length_a 4.64902
_cell_length_b 4.62410
_cell_length_c 6.01822
_cell_angle_alpha 90.56441
_cell_angle_beta 67.87220
_cell_angle_gamma 59.57524
_cell_volume 100.03220
_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
Th1 Th 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.34379 0.05057 0.71172 1.00000
H2 H 0.48453 0.63385 0.88581 1.00000
H3 H 0.90266 0.02116 0.71325 1.00000
H4 H 0.65621 0.94943 0.28828 1.00000
H5 H 0.51547 0.36615 0.11419 1.00000
H6 H 0.09734 0.97884 0.28675 1.00000
H7 H 0.51297 0.58789 0.39587 1.00000
H8 H 0.48703 0.41211 0.60413 1.00000
Ru1 Ru 0.56209 0.72553 0.14077 1.00000
Ru2 Ru 0.43791 0.27447 0.85923 1.00000
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