Zr5Al2HAu
Alexandria ALEXAlex-ID: agm007013768 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
Zr2AlH Zr2Au Zr4Al3 ZrAu
2024-06-24 12:12:12.149123
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007013768).
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 agm007013768
data_agm007013768
_cell_length_a 8.52029
_cell_length_b 8.52029
_cell_length_c 10.26342
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 152.56808
_cell_volume 343.25198
_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
Zr1 Zr 0.64416 0.35584 0.97672 1.00000
Zr2 Zr 0.33408 0.66592 0.12397 1.00000
Zr3 Zr 0.54487 0.45513 0.27455 1.00000
Zr4 Zr 0.74736 0.25264 0.30757 1.00000
Zr5 Zr 0.00199 0.99801 0.53990 1.00000
Zr6 Zr 0.35584 0.64416 0.47672 1.00000
Zr7 Zr 0.66592 0.33408 0.62397 1.00000
Zr8 Zr 0.45513 0.54487 0.77455 1.00000
Zr9 Zr 0.25264 0.74736 0.80757 1.00000
Zr10 Zr 0.99801 0.00199 0.03990 1.00000
Al1 Al 0.15889 0.84111 0.16603 1.00000
Al2 Al 0.91839 0.08161 0.29170 1.00000
Al3 Al 0.84111 0.15889 0.66603 1.00000
Al4 Al 0.08161 0.91839 0.79170 1.00000
H1 H 0.52933 0.47067 0.06938 1.00000
H2 H 0.47067 0.52933 0.56938 1.00000
Au1 Au 0.15465 0.84535 0.42621 1.00000
Au2 Au 0.84535 0.15465 0.92621 1.00000
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