GaCuH6Pd
Alexandria ALEXAlex-ID: agm007664783 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_794_spg1
CuH4 GaPd H2
2024-02-08 01:26:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664783).
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 agm007664783
data_agm007664783
_cell_length_a 4.78939
_cell_length_b 5.60141
_cell_length_c 5.94797
_cell_angle_alpha 123.84839
_cell_angle_beta 126.95041
_cell_angle_gamma 88.18916
_cell_volume 94.20836
_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
Ga1 Ga 0.18379 0.21551 0.75836 1.00000
Cu1 Cu 0.29667 0.50370 0.58882 1.00000
H1 H 0.55623 0.46846 0.48099 1.00000
H2 H 0.46537 0.92044 0.38885 1.00000
H3 H 0.81877 0.52292 0.01145 1.00000
H4 H 0.52076 0.85372 0.48715 1.00000
H5 H 0.64132 0.88437 0.93173 1.00000
H6 H 0.94307 0.48946 0.14668 1.00000
Pd1 Pd 0.57382 0.14133 0.20614 1.00000
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