AlCu(H3Au)2
Alexandria ALEXAlex-ID: agm007460197 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2516_spg63
AlAu CuH4 AlAu2 H6Au
2024-02-09 03:03:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007460197).
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 agm007460197
data_agm007460197
_cell_length_a 6.22113
_cell_length_b 6.22113
_cell_length_c 7.09769
_cell_angle_alpha 89.97214
_cell_angle_beta 89.97214
_cell_angle_gamma 52.10393
_cell_volume 216.77178
_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
Al1 Al 0.84354 0.15646 0.75000 1.00000
Al2 Al 0.15646 0.84354 0.25000 1.00000
Cu1 Cu 0.37702 0.62298 0.75000 1.00000
Cu2 Cu 0.62298 0.37702 0.25000 1.00000
H1 H 0.55432 0.75693 0.74972 1.00000
H2 H 0.24307 0.44568 0.75028 1.00000
H3 H 0.44568 0.24307 0.25028 1.00000
H4 H 0.75693 0.55432 0.24972 1.00000
H5 H 0.18542 0.18597 0.50036 1.00000
H6 H 0.81403 0.81458 0.99964 1.00000
H7 H 0.81458 0.81403 0.49964 1.00000
H8 H 0.18597 0.18542 0.00036 1.00000
H9 H 0.64888 0.35175 0.92751 1.00000
H10 H 0.64825 0.35112 0.57249 1.00000
H11 H 0.35112 0.64825 0.07249 1.00000
H12 H 0.35175 0.64888 0.42751 1.00000
Au1 Au 0.13201 0.26013 0.25030 1.00000
Au2 Au 0.73987 0.86799 0.24970 1.00000
Au3 Au 0.86799 0.73987 0.74970 1.00000
Au4 Au 0.26013 0.13201 0.75030 1.00000
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