CuHg(SO4)2
Alexandria ALEXAlex-ID: agm067869692 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_4_spg155
HgSO4 CuSO4
2025-02-01 15:06:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067869692).
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 agm067869692
data_agm067869692
_cell_length_a 4.78975
_cell_length_b 5.08292
_cell_length_c 9.14601
_cell_angle_alpha 109.40964
_cell_angle_beta 97.83039
_cell_angle_gamma 116.27807
_cell_volume 177.42374
_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 0.00000 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
S1 S 0.53491 0.44164 0.71149 1.00000
S2 S 0.46509 0.55836 0.28851 1.00000
O1 O 0.70559 0.63985 0.90346 1.00000
O2 O 0.46183 0.10998 0.66168 1.00000
O3 O 0.29441 0.36015 0.09654 1.00000
O4 O 0.76498 0.62827 0.64025 1.00000
O5 O 0.23502 0.37173 0.35975 1.00000
O6 O 0.23827 0.47307 0.68819 1.00000
O7 O 0.76173 0.52693 0.31181 1.00000
O8 O 0.53817 0.89002 0.33832 1.00000
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