Cu3H6Ru
Alexandria ALEXAlex-ID: agm007449246 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_825_spg12
Cu CuH4 Ru
2024-03-15 20:49:36.291416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007449246).
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 agm007449246
data_agm007449246
_cell_length_a 4.04775
_cell_length_b 4.50095
_cell_length_c 4.89378
_cell_angle_alpha 111.18063
_cell_angle_beta 114.35598
_cell_angle_gamma 94.12616
_cell_volume 73.12951
_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
Cu1 Cu 0.26985 0.69398 0.51169 1.00000
Cu2 Cu 0.73015 0.30602 0.48831 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
H1 H 0.15276 0.28007 0.41271 1.00000
H2 H 0.93156 0.73304 0.16386 1.00000
H3 H 0.84724 0.71993 0.58729 1.00000
H4 H 0.57255 0.08347 0.80188 1.00000
H5 H 0.06844 0.26696 0.83614 1.00000
H6 H 0.42745 0.91653 0.19812 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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