Cu(S3O)2
Alexandria ALEXAlex-ID: agm005726164 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2991_spg15
CuS S8O SO2
2023-07-09 05:51:53.461288
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005726164).
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 agm005726164
data_agm005726164
_cell_length_a 11.38991
_cell_length_b 5.01392
_cell_length_c 11.38991
_cell_angle_alpha 61.06011
_cell_angle_beta 71.01671
_cell_angle_gamma 61.06009
_cell_volume 494.61129
_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 0.78974 0.75000 0.21026 1.00000
Cu2 Cu 0.21026 0.25000 0.78974 1.00000
S1 S 0.34800 0.50762 0.74519 1.00000
S2 S 0.25481 0.99238 0.65200 1.00000
S3 S 0.65200 0.49238 0.25481 1.00000
S4 S 0.74519 0.00762 0.34800 1.00000
S5 S 0.01637 0.03859 0.62533 1.00000
S6 S 0.37467 0.46141 0.98363 1.00000
S7 S 0.98363 0.96141 0.37467 1.00000
S8 S 0.62533 0.53859 0.01637 1.00000
S9 S 0.21002 0.85086 0.99896 1.00000
S10 S 0.00104 0.64914 0.78998 1.00000
S11 S 0.78998 0.14914 0.00104 1.00000
S12 S 0.99896 0.35086 0.21002 1.00000
O1 O 0.37200 0.14488 0.09316 1.00000
O2 O 0.90684 0.35512 0.62800 1.00000
O3 O 0.62800 0.85512 0.90684 1.00000
O4 O 0.09316 0.64488 0.37200 1.00000
Get direct link