CaU(CuH3)2
Alexandria ALEXAlex-ID: agm007473904 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_120_spg15
CaUH6 Cu
2024-08-14 03:46:53.958170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007473904).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007473904
data_agm007473904
_cell_length_a 6.00515
_cell_length_b 6.00515
_cell_length_c 5.85897
_cell_angle_alpha 77.69460
_cell_angle_beta 77.69460
_cell_angle_gamma 100.74351
_cell_volume 195.64964
_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
Ca1 Ca 0.42504 0.57496 0.25000 1.00000
Ca2 Ca 0.57496 0.42504 0.75000 1.00000
U1 U 0.83911 0.16089 0.25000 1.00000
U2 U 0.16089 0.83911 0.75000 1.00000
Cu1 Cu 0.04422 0.30760 0.70027 1.00000
Cu2 Cu 0.69240 0.95578 0.79973 1.00000
Cu3 Cu 0.95578 0.69240 0.29973 1.00000
Cu4 Cu 0.30760 0.04422 0.20027 1.00000
H1 H 0.46258 0.90336 0.38516 1.00000
H2 H 0.09664 0.53742 0.11484 1.00000
H3 H 0.53742 0.09664 0.61484 1.00000
H4 H 0.90336 0.46258 0.88516 1.00000
H5 H 0.15442 0.17615 0.44420 1.00000
H6 H 0.82385 0.84558 0.05580 1.00000
H7 H 0.84558 0.82385 0.55580 1.00000
H8 H 0.17615 0.15442 0.94420 1.00000
H9 H 0.54472 0.27448 0.12927 1.00000
H10 H 0.72552 0.45528 0.37073 1.00000
H11 H 0.45528 0.72552 0.87073 1.00000
H12 H 0.27448 0.54472 0.62927 1.00000
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