Cu3AuS2
Alexandria ALEXAlex-ID: agm002181537 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_187_spg1
Cu3S2 CuAu6 CuS
2018-05-26 09:31:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181537).
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 agm002181537
data_agm002181537
_cell_length_a 4.70960
_cell_length_b 4.04341
_cell_length_c 5.89446
_cell_angle_alpha 91.31334
_cell_angle_beta 93.70601
_cell_angle_gamma 77.09626
_cell_volume 109.17981
_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
S1 S 0.05236 0.98457 0.99925 1.00000
S2 S 0.59932 0.44226 0.38500 1.00000
Au1 Au 0.33849 0.73631 0.69420 1.00000
Cu1 Cu 0.84522 0.56191 0.08593 1.00000
Cu2 Cu 0.41222 0.00124 0.27129 1.00000
Cu3 Cu 0.87740 0.27372 0.68933 1.00000
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