RbCu7H12
Alexandria ALEXAlex-ID: agm007352811 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_30_spg148
RbH9 CuH4 Cu
2024-08-07 17:57:58.482838
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007352811).
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 agm007352811
data_agm007352811
_cell_length_a 6.03781
_cell_length_b 6.03781
_cell_length_c 6.03781
_cell_angle_alpha 107.90450
_cell_angle_beta 107.90450
_cell_angle_gamma 107.90450
_cell_volume 178.59299
_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
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.86999 0.73171 0.38167 1.00000
Cu2 Cu 0.61833 0.13001 0.26829 1.00000
Cu3 Cu 0.26829 0.61833 0.13001 1.00000
Cu4 Cu 0.50000 0.50000 0.50000 1.00000
Cu5 Cu 0.73171 0.38167 0.86999 1.00000
Cu6 Cu 0.38167 0.86999 0.73171 1.00000
Cu7 Cu 0.13001 0.26829 0.61833 1.00000
H1 H 0.97691 0.63259 0.15525 1.00000
H2 H 0.84475 0.02309 0.36741 1.00000
H3 H 0.44876 0.46751 0.19506 1.00000
H4 H 0.80494 0.55124 0.53249 1.00000
H5 H 0.36741 0.84475 0.02309 1.00000
H6 H 0.53249 0.80494 0.55124 1.00000
H7 H 0.46751 0.19506 0.44876 1.00000
H8 H 0.63259 0.15525 0.97691 1.00000
H9 H 0.19506 0.44876 0.46751 1.00000
H10 H 0.55124 0.53249 0.80494 1.00000
H11 H 0.15525 0.97691 0.63259 1.00000
H12 H 0.02309 0.36741 0.84475 1.00000
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