Cu2Hg5S2
Alexandria ALEXAlex-ID: agm009649872 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1938_spg1
Hg CuS
2024-04-20 06:15:01.522322
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009649872).
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 agm009649872
data_agm009649872
_cell_length_a 7.35914
_cell_length_b 9.60506
_cell_length_c 8.43131
_cell_angle_alpha 111.04076
_cell_angle_beta 105.32023
_cell_angle_gamma 100.18230
_cell_volume 511.45514
_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 0.43487 0.00252 0.12016 1.00000
Cu2 Cu 0.78865 0.14959 0.49892 1.00000
Cu3 Cu 0.03604 0.10002 0.88148 1.00000
Cu4 Cu 0.22928 0.78700 0.78183 1.00000
Hg1 Hg 0.20625 0.08873 0.60832 1.00000
Hg2 Hg 0.59603 0.96980 0.70107 1.00000
Hg3 Hg 0.11266 0.66388 0.31290 1.00000
Hg4 Hg 0.89441 0.82855 0.18911 1.00000
Hg5 Hg 0.33111 0.64203 0.04033 1.00000
Hg6 Hg 0.62803 0.53251 0.84058 1.00000
Hg7 Hg 0.04954 0.33338 0.24023 1.00000
Hg8 Hg 0.44534 0.32203 0.05725 1.00000
Hg9 Hg 0.90603 0.49991 0.59156 1.00000
Hg10 Hg 0.43564 0.26913 0.42863 1.00000
S1 S 0.11498 0.92763 0.97660 1.00000
S2 S 0.40023 0.70959 0.61031 1.00000
S3 S 0.75397 0.05545 0.21430 1.00000
S4 S 0.82942 0.21706 0.78444 1.00000
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