Cu2Hg3S2
Alexandria ALEXAlex-ID: agm009605477 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_1807_spg12
Hg CuS
2024-04-06 15:06:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009605477).
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 agm009605477
data_agm009605477
_cell_length_a 3.77780
_cell_length_b 3.77742
_cell_length_c 13.38809
_cell_angle_alpha 81.97675
_cell_angle_beta 99.66687
_cell_angle_gamma 61.56916
_cell_volume 160.22656
_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 0.23348 0.10104 0.57526 1.00000
Cu2 Cu 0.76652 0.89896 0.42474 1.00000
Hg1 Hg 0.81678 0.46234 0.16808 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Hg3 Hg 0.18322 0.53766 0.83192 1.00000
S1 S 0.05738 0.28232 0.38156 1.00000
S2 S 0.94262 0.71768 0.61844 1.00000
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