ThCu2H7Rh2
Alexandria ALEXAlex-ID: agm006709294 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_10_spg44
Th(H4Rh)2 Th(H3Rh)2 Cu
2024-02-26 14:16:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006709294).
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 agm006709294
data_agm006709294
_cell_length_a 3.71499
_cell_length_b 3.70847
_cell_length_c 8.40033
_cell_angle_alpha 77.24540
_cell_angle_beta 77.31610
_cell_angle_gamma 89.99304
_cell_volume 109.97821
_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 0.00000 0.00000 1.00000
Cu1 Cu 0.24959 0.74966 0.50037 1.00000
Cu2 Cu 0.75041 0.25034 0.49963 1.00000
H1 H 0.38927 0.88878 0.22192 1.00000
H2 H 0.73217 0.73214 0.53574 1.00000
H3 H 0.11193 0.61105 0.77785 1.00000
H4 H 0.61073 0.11122 0.77808 1.00000
H5 H 0.26783 0.26786 0.46426 1.00000
H6 H 0.88807 0.38895 0.22215 1.00000
H7 H 0.50000 0.50000 0.00000 1.00000
Rh1 Rh 0.38367 0.38413 0.23125 1.00000
Rh2 Rh 0.61633 0.61587 0.76875 1.00000
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