ErCu2H8Au3
Alexandria ALEXAlex-ID: agm006799643 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_918_spg5
Cu2Au5 ErH3 CuH4 CuAu6
2025-04-29 18:39:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006799643).
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 agm006799643
data_agm006799643
_cell_length_a 5.75014
_cell_length_b 6.02779
_cell_length_c 5.86803
_cell_angle_alpha 61.70386
_cell_angle_beta 69.49127
_cell_angle_gamma 67.97479
_cell_volume 162.26310
_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
Er1 Er 0.23919 0.07310 0.98469 1.00000
Cu1 Cu 0.73118 0.24479 0.86689 1.00000
Cu2 Cu 0.08713 0.97835 0.54193 1.00000
H1 H 0.44342 0.40208 0.78844 1.00000
H2 H 0.42846 0.64572 0.14276 1.00000
H3 H 0.97215 0.95411 0.85908 1.00000
H4 H 0.92804 0.38915 0.83692 1.00000
H5 H 0.53497 0.09478 0.13571 1.00000
H6 H 0.56651 0.84510 0.77110 1.00000
H7 H 0.07569 0.29551 0.26515 1.00000
H8 H 0.95577 0.93368 0.36445 1.00000
Au1 Au 0.00952 0.61191 0.04768 1.00000
Au2 Au 0.58048 0.98698 0.45028 1.00000
Au3 Au 0.46213 0.53010 0.45224 1.00000
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