KCuH4Rh
Alexandria ALEXAlex-ID: agm006930331 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_368_spg74
K2CuH6Rh K(H3Rh)2 Cu
2024-03-15 19:42:37.474887
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006930331).
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 agm006930331
data_agm006930331
_cell_length_a 5.76444
_cell_length_b 5.99482
_cell_length_c 6.36468
_cell_angle_alpha 87.29742
_cell_angle_beta 120.81678
_cell_angle_gamma 117.97908
_cell_volume 161.30911
_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
K1 K 0.82766 0.58548 0.51491 1.00000
K2 K 0.36349 0.85279 0.30825 1.00000
Cu1 Cu 0.56673 0.75667 0.93238 1.00000
Cu2 Cu 0.06840 0.17004 0.37036 1.00000
H1 H 0.38500 0.24614 0.07866 1.00000
H2 H 0.55563 0.53883 0.76198 1.00000
H3 H 0.23067 0.55204 0.92733 1.00000
H4 H 0.06905 0.13634 0.63536 1.00000
H5 H 0.88155 0.34769 0.09728 1.00000
H6 H 0.38750 0.93911 0.88031 1.00000
H7 H 0.95726 0.97906 0.09497 1.00000
H8 H 0.66338 0.21270 0.72273 1.00000
Rh1 Rh 0.47701 0.24358 0.84546 1.00000
Rh2 Rh 0.05277 0.25762 0.97087 1.00000
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