H3(AuS2)2
Alexandria ALEXAlex-ID: agm005657963 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1034_spg2
H2S5 AuS H2S
2023-06-30 21:12:57.228355
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657963).
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 agm005657963
data_agm005657963
_cell_length_a 6.90011
_cell_length_b 9.37520
_cell_length_c 9.00360
_cell_angle_alpha 53.14085
_cell_angle_beta 117.97685
_cell_angle_gamma 111.27759
_cell_volume 408.81340
_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
H1 H 0.00061 0.29814 0.91005 1.00000
H2 H 0.56655 0.00406 0.79254 1.00000
H3 H 0.99938 0.70188 0.08997 1.00000
H4 H 0.43345 0.99594 0.20747 1.00000
H5 H 0.56102 0.47872 0.35635 1.00000
H6 H 0.43899 0.52127 0.64365 1.00000
Au1 Au 0.71234 0.28952 0.26045 1.00000
Au2 Au 0.89444 0.71390 0.73656 1.00000
Au3 Au 0.28767 0.71049 0.73953 1.00000
Au4 Au 0.10557 0.28609 0.26347 1.00000
S1 S 0.42765 0.17323 0.06800 1.00000
S2 S 0.96254 0.85495 0.90570 1.00000
S3 S 0.57233 0.82676 0.93201 1.00000
S4 S 0.03744 0.14506 0.09431 1.00000
S5 S 0.05462 0.40729 0.40306 1.00000
S6 S 0.49641 0.69489 0.59498 1.00000
S7 S 0.94539 0.59272 0.59692 1.00000
S8 S 0.50359 0.30510 0.40501 1.00000
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