CuH3Au
Alexandria ALEXAlex-ID: agm007415079 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4774_spg2
Cu2Au5 CuH4 CuAu6
2024-06-24 11:59:27.411375
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007415079).
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 agm007415079
data_agm007415079
_cell_length_a 4.79284
_cell_length_b 6.33725
_cell_length_c 5.60944
_cell_angle_alpha 113.98439
_cell_angle_beta 73.95095
_cell_angle_gamma 131.41501
_cell_volume 116.73339
_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
Cu1 Cu 0.65682 0.32936 0.99967 1.00000
Cu2 Cu 0.34318 0.67064 0.00033 1.00000
H1 H 0.53238 0.77410 0.72855 1.00000
H2 H 0.47568 0.24578 0.72767 1.00000
H3 H 0.00406 0.49421 0.80961 1.00000
H4 H 0.46762 0.22590 0.27145 1.00000
H5 H 0.52432 0.75422 0.27233 1.00000
H6 H 0.99594 0.50579 0.19039 1.00000
Au1 Au 0.99673 0.98468 0.24202 1.00000
Au2 Au 0.00327 0.01532 0.75798 1.00000
Get direct link